CAS 1225208-44-5

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Also known as: 1225208-44-5, Mdk08445, Schembl12381223, Akos040748885, Db-116670, 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-n-(2-pyrrolidin-1-ylethyl)benzamide

Molecular Formula

C₂₉H₃₃ClN₂O₅

Molecular Weight

525.0 g/mol

InChI Key

JHVSKUKBBZURJZ-UHFFFAOYSA-N

1 2D Structure

CAS 1225208-44-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-(2-pyrrolidin-1-ylethyl)benzamide

2.1.2 InChI

InChI=1S/C29H33ClN2O5/c1-34-23-9-5-21(6-10-23)19-36-26-14-13-25(29(33)31-15-18-32-16-3-4-17-32)27(30)28(26)37-20-22-7-11-24(35-2)12-8-22/h5-14H,3-4,15-20H2,1-2H3,(H,31,33)

2.1.3 InChI Key

JHVSKUKBBZURJZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)COC2=C(C(=C(C=C2)C(=O)NCCN3CCCC3)Cl)OCC4=CC=C(C=C4)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1225208-44-5

2. Mdk08445

3. Schembl12381223

4. Akos040748885

5. Db-116670

6. 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-n-(2-pyrrolidin-1-ylethyl)benzamide

7. 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-n-[2-(1-pyrrolidinyl)ethyl]benzamide

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₃ClN₂O₅
Molecular Weight	525.0 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.3
Heavy Atom Count	37
Formal Charge	0
Complexity	663
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1