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

C31H33F2NO4 — CID 118648378

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

(2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648378) has the molecular formula C31H33F2NO4 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-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-(3,4-difluoro-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648378
• Molecular Formula: C31H33F2NO4
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.24
• IUPAC Name: (2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-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(C)c(F)c(F)c2)C3)cc1
• InChI: InChI=1S/C31H33F2NO4/c1-16-8-10-20(11-9-16)25-18(3)22-14-34(29(35)21-12-17(2)27(33)24(32)13-21)15-23(22)19(4)26(25)28(30(36)37)38-31(5,6)7/h8-13,28H,14-15H2,1-7H3,(H,36,37)/t28-/m0/s1
• InChIKey: KSQXDPZIBVBVDT-NDEPHWFRSA-N
• XLogP: 6.96
• 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	521.60
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-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-(3,4-difluoro-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648378) is (2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-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-(3,4-difluoro-5-methylbenzoyl)-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-(3,4-difluoro-5-methylbenzoyl)-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(C)c(F)c(F)c2)C3)cc1.

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

The InChIKey is KSQXDPZIBVBVDT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33F2NO4/c1-16-8-10-20(11-9-16)25-18(3)22-14-34(29(35)21-12-17(2)27(33)24(32)13-21)15-23(22)19(4)26(25)28(30(36)37)38-31(5,6)7/h8-13,28H,14-15H2,1-7H3,(H,36,37)/t28-/m0/s1.

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

(2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 521.60 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3,4-difluoro-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).