2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid

C26H26ClNO2 — CID 134332510

IUPAC2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C26H26ClNO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-28(13-19-6-10-21(27)11-7-19)14-23(24)17(2)22(26)12-25(29)30/h4-11H,12-15H2,1-3H3,(H,29,30)
InChIKeyWQNNPCSFARAEFS-UHFFFAOYSA-N
MW419.95 g/mol
LogP6.08
Rot. Bonds5

About 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid

2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332510) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332510
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C26H26ClNO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-28(13-19-6-10-21(27)11-7-19)14-23(24)17(2)22(26)12-25(29)30/h4-11H,12-15H2,1-3H3,(H,29,30)
InChIKeyWQNNPCSFARAEFS-UHFFFAOYSA-N
XLogP6.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic 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-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332480
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332481
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195416
2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195457
2-[2-(4,4-difluoropiperidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332650
2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332504
2-[2-(2-tert-butylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332789
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332524
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310572
ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
CID 134332465
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332510) is 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is WQNNPCSFARAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-28(13-19-6-10-21(27)11-7-19)14-23(24)17(2)22(26)12-25(29)30/h4-11H,12-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 419.95 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).