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

C30H30ClF2NO4 — CID 118648360

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

(2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648360) has the molecular formula C30H30ClF2NO4 and a molecular weight of 542.02 g/mol. Its IUPAC name is (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648360
• Molecular Formula: C30H30ClF2NO4
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.18
• IUPAC Name: (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cc(F)c(F)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C30H30ClF2NO4/c1-15-7-9-18(10-8-15)24-16(2)20-13-34(28(35)19-11-22(31)26(33)23(32)12-19)14-21(20)17(3)25(24)27(29(36)37)38-30(4,5)6/h7-12,27H,13-14H2,1-6H3,(H,36,37)/t27-/m0/s1
• InChIKey: OCCBVBNHCLXVIN-MHZLTWQESA-N
• XLogP: 7.31
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648360) is (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-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 (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-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)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cc(F)c(F)c(Cl)c2)C3)cc1.

What is the InChIKey of (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OCCBVBNHCLXVIN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30ClF2NO4/c1-15-7-9-18(10-8-15)24-16(2)20-13-34(28(35)19-11-22(31)26(33)23(32)12-19)14-21(20)17(3)25(24)27(29(36)37)38-30(4,5)6/h7-12,27H,13-14H2,1-6H3,(H,36,37)/t27-/m0/s1.

What are the key properties of (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 542.02 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3-chloro-4,5-difluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).