1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid

C30H31NO6 — CID 143314063

IUPAC1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCOc1cccc(CC(=O)Nc2ccc(-c3ccc(C(=O)CC4(C(=O)O)CCCC4)cc3)cc2)c1OC
InChIInChI=1S/C30H31NO6/c1-36-26-7-5-6-23(28(26)37-2)18-27(33)31-24-14-12-21(13-15-24)20-8-10-22(11-9-20)25(32)19-30(29(34)35)16-3-4-17-30/h5-15H,3-4,16-19H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyDZOAIKBPTLNMAI-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.77
Rot. Bonds10

About 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 143314063) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID143314063
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCOc1cccc(CC(=O)Nc2ccc(-c3ccc(C(=O)CC4(C(=O)O)CCCC4)cc3)cc2)c1OC
InChIInChI=1S/C30H31NO6/c1-36-26-7-5-6-23(28(26)37-2)18-27(33)31-24-14-12-21(13-15-24)20-8-10-22(11-9-20)25(32)19-30(29(34)35)16-3-4-17-30/h5-15H,3-4,16-19H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyDZOAIKBPTLNMAI-UHFFFAOYSA-N
XLogP5.77
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dimethoxyphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 67309182
1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535570
1-[2-(3-hydroxy-4-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 118579996
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396507
4-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]benzamide
CID 17463761
3-(2,3-dimethoxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 24563112
1-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 45312610
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119281351
1-[2-[2-methoxy-5-(methylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 56816635
N-(3-acetylphenyl)-2-(2-methoxyphenyl)acetamide
CID 2711452
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 119281357
N-[(2,3-dimethoxyphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
CID 74250612

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 143314063) is 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid is COc1cccc(CC(=O)Nc2ccc(-c3ccc(C(=O)CC4(C(=O)O)CCCC4)cc3)cc2)c1OC.
What is the InChIKey of 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is DZOAIKBPTLNMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-36-26-7-5-6-23(28(26)37-2)18-27(33)31-24-14-12-21(13-15-24)20-8-10-22(11-9-20)25(32)19-30(29(34)35)16-3-4-17-30/h5-15H,3-4,16-19H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]phenyl]phenyl]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 143314063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).