2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid

C29H29NO6 — CID 87157635

IUPAC2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid
SMILESCOc1cc(C(=O)O)c(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c(OC)c1-c1ccccc1
InChIInChI=1S/C29H29NO6/c1-34-25-15-23(29(32)33)24(27(35-2)26(25)18-8-4-3-5-9-18)17-36-21-12-13-22-19(14-21)16-30(28(22)31)20-10-6-7-11-20/h3-5,8-9,12-15,20H,6-7,10-11,16-17H2,1-2H3,(H,32,33)
InChIKeyCOGKWFZWXVYPDX-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.55
Rot. Bonds8

About 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid

2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid (PubChem CID 87157635) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid
PubChem CID87157635
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid
SMILESCOc1cc(C(=O)O)c(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c(OC)c1-c1ccccc1
InChIInChI=1S/C29H29NO6/c1-34-25-15-23(29(32)33)24(27(35-2)26(25)18-8-4-3-5-9-18)17-36-21-12-13-22-19(14-21)16-30(28(22)31)20-10-6-7-11-20/h3-5,8-9,12-15,20H,6-7,10-11,16-17H2,1-2H3,(H,32,33)
InChIKeyCOGKWFZWXVYPDX-UHFFFAOYSA-N
XLogP5.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[[2-(cyclohexylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[[2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(1-oxo-2-propyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid;3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid
CID 159215020
2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176659857
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
CID 783733
2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176572661
bis(carbon dioxide);2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]-N,N-dimethylbenzamide;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-N,N-dimethylbenzamide;2-chloro-5-[3-(quinolin-6-yloxymethyl)phenyl]benzoic acid;2-cyclopentyl-6-[4-(2-methoxyphenoxy)butoxy]-1,2-benzothiazol-3-one;2-cyclopentyl-5-[4-(2-methoxyphenoxy)butoxy]-3H-isoindol-1-one
CID 159908338
2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
CID 25072210
2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one
CID 134790875
3-[6-[[1-(4-methoxy-3-phenylmethoxybenzoyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500654
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
3-[6-[[(2R)-1-[(2-methoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500798
methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate
CID 66799480

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid?
The IUPAC name of 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid (CID 87157635) is 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid.
What is the SMILES notation for 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid?
The canonical SMILES for 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid is COc1cc(C(=O)O)c(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c(OC)c1-c1ccccc1.
What is the InChIKey of 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid?
The InChIKey is COGKWFZWXVYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-34-25-15-23(29(32)33)24(27(35-2)26(25)18-8-4-3-5-9-18)17-36-21-12-13-22-19(14-21)16-30(28(22)31)20-10-6-7-11-20/h3-5,8-9,12-15,20H,6-7,10-11,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid?
2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid has a molecular weight of 487.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid is sourced from PubChem (CID 87157635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).