1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[4-[4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]oxybutyl]phenyl]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C33H41NO4/c1-33(2,32(36)37-3)29-16-12-25(13-17-29)9-7-8-24-38-34-22-20-28(21-23-34)31(26-10-5-4-6-11-26)27-14-18-30(35)19-15-27/h4-6,10-19,28,31,35H,7-9,20-24H2,1-3H3

2.1.3 InChI Key

UETFAILCJZLHOM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C1=CC=C(C=C1)CCCCON2CCC(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)O)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Methyl 2-(4-(4-((4-((4-hydroxyphenyl)(phenyl)methyl)-piperidin-1-yl)oxy)butyl)phenyl)-2-methylpropanoate

2. Methyl 2-{4-[4-({4-[(4-hydroxyphenyl)(phenyl)methyl]piperidin-1-yl}oxy)butyl]phenyl}-2-methylpropanoate

3. Dtxsid00743248

4. Akos016003302

5. Ft-0697744

2.3 Create Date

2013-02-18

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₄₁NO₄
Molecular Weight	515.7 g/mol
XLogP3	7.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	515.30355879 g/mol
Monoisotopic Mass	515.30355879 g/mol
Topological Polar Surface Area	59 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	681
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Methyl 2-[4-[4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]oxybutyl]phenyl]-2-methylpropanoate

Methyl 2-[4-[4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]oxybutyl]phenyl]-2-methylpropanoate

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