1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(Z)-2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]propan-2-ol

2.1.2 InChI

InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5-

2.1.3 InChI Key

DBNZTRPIBJSUIX-WAYWQWQTSA-N

2.1.4 Canonical SMILES

CC(C)OC1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)C=CC4=CC=C(C=C4)C(C)(C)O

2.1.5 Isomeric SMILES

CC(C)OC1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)/C=C\C4=CC=C(C=C4)C(C)(C)O

2.2 Other Identifiers

2.2.1 UNII

BET7FM8SQG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lhf-535

2. 1450929-77-7

3. 2-[4-[(z)-2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]propan-2-ol

4. Unii-bet7fm8sqg

5. Chembl4537239

6. Schembl15201523

7. Hy-112762

8. Cs-0063343

9. (z)-2-(4-(2-(1-(4-isopropoxyphenyl)-1h-benzo[d]imidazol-5-yl)vinyl)phenyl)propan-2-ol

10. Benzenemethanol, .alpha.,.alpha.-dimethyl-4-((1z)-2-(1-(4-(1-methylethoxy)phenyl)-1h-benzimidazol-5-yl)ethenyl)-

11. Benzenemethanol, Alpha,alpha-dimethyl-4-((1z)-2-(1-(4-(1-methylethoxy)phenyl)-1h-benzimidazol-5-yl)ethenyl)-

2.4 Create Date

2013-09-23

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈N₂O₂
Molecular Weight	412.5 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	412.215078140 g/mol
Monoisotopic Mass	412.215078140 g/mol
Topological Polar Surface Area	47.3 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	588
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

LHF-535