2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid

C34H37NO4 — CID 10152624

IUPAC2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid
SMILESCOc1ccc(CN(CC(c2ccccc2)c2ccccc2)[C@H](C)CCOc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C34H37NO4/c1-26(20-21-39-32-15-9-10-28(22-32)23-34(36)37)35(24-27-16-18-31(38-2)19-17-27)25-33(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-19,22,26,33H,20-21,23-25H2,1-2H3,(H,36,37)/t26-/m1/s1
InChIKeyFIUUBUAMPJSLTJ-AREMUKBSSA-N
MW523.67 g/mol
LogP6.81
Rot. Bonds14

About 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid

2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid (PubChem CID 10152624) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid
PubChem CID10152624
Molecular FormulaC34H37NO4
Molecular Weight523.67 g/mol
Exact Mass523.27
IUPAC Name2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid
SMILESCOc1ccc(CN(CC(c2ccccc2)c2ccccc2)[C@H](C)CCOc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C34H37NO4/c1-26(20-21-39-32-15-9-10-28(22-32)23-34(36)37)35(24-27-16-18-31(38-2)19-17-27)25-33(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-19,22,26,33H,20-21,23-25H2,1-2H3,(H,36,37)/t26-/m1/s1
InChIKeyFIUUBUAMPJSLTJ-AREMUKBSSA-N
XLogP6.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid (CID 10152624) is 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid is COc1ccc(CN(CC(c2ccccc2)c2ccccc2)[C@H](C)CCOc2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid?
The InChIKey is FIUUBUAMPJSLTJ-AREMUKBSSA-N. The full InChI is InChI=1S/C34H37NO4/c1-26(20-21-39-32-15-9-10-28(22-32)23-34(36)37)35(24-27-16-18-31(38-2)19-17-27)25-33(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-19,22,26,33H,20-21,23-25H2,1-2H3,(H,36,37)/t26-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid?
2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid has a molecular weight of 523.67 g/mol, XLogP of 6.81, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid is sourced from PubChem (CID 10152624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).