2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H32ClNO4 — CID 135310507

IUPAC2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C30H32ClNO4/c1-17-7-9-20(10-8-17)25-18(2)23-15-32(28(33)21-11-13-22(31)14-12-21)16-24(23)19(3)26(25)27(29(34)35)36-30(4,5)6/h7-14,27H,15-16H2,1-6H3,(H,34,35)
InChIKeyUUQSIZZGCSUGNU-UHFFFAOYSA-N
MW506.04 g/mol
LogP7.03
Rot. Bonds5

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

2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135310507) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135310507
Molecular FormulaC30H32ClNO4
Molecular Weight506.04 g/mol
Exact Mass505.20
IUPAC Name2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C30H32ClNO4/c1-17-7-9-20(10-8-17)25-18(2)23-15-32(28(33)21-11-13-22(31)14-12-21)16-24(23)19(3)26(25)27(29(34)35)36-30(4,5)6/h7-14,27H,15-16H2,1-6H3,(H,34,35)
InChIKeyUUQSIZZGCSUGNU-UHFFFAOYSA-N
XLogP7.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.04
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310625
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(5-methylpyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310688
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648512
2-[2-(3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134331799
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648386
(2S)-2-[2-(3-carbamoyl-5-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648497
(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone
CID 134332786
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648437
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324264
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(spiro[3.3]heptane-2-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135310507) is 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UUQSIZZGCSUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO4/c1-17-7-9-20(10-8-17)25-18(2)23-15-32(28(33)21-11-13-22(31)14-12-21)16-24(23)19(3)26(25)27(29(34)35)36-30(4,5)6/h7-14,27H,15-16H2,1-6H3,(H,34,35).
What are the key properties of 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 506.04 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135310507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).