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

C31H36FNO3 — CID 118648398

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

(2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648398) has the molecular formula C31H36FNO3 and a molecular weight of 489.63 g/mol. Its IUPAC name is (2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-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-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648398
• Molecular Formula: C31H36FNO3
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.27
• IUPAC Name: (2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-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(Cc2cccc(F)c2C)C3)cc1
• InChI: InChI=1S/C31H36FNO3/c1-18-11-13-22(14-12-18)27-20(3)24-16-33(15-23-9-8-10-26(32)19(23)2)17-25(24)21(4)28(27)29(30(34)35)36-31(5,6)7/h8-14,29H,15-17H2,1-7H3,(H,34,35)/t29-/m0/s1
• InChIKey: JUUMETAJHOYYHS-LJAQVGFWSA-N
• XLogP: 7.18
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-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-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648398) is (2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-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-fluoro-2-methylphenyl)methyl]-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-fluoro-2-methylphenyl)methyl]-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(Cc2cccc(F)c2C)C3)cc1.

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

The InChIKey is JUUMETAJHOYYHS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36FNO3/c1-18-11-13-22(14-12-18)27-20(3)24-16-33(15-23-9-8-10-26(32)19(23)2)17-25(24)21(4)28(27)29(30(34)35)36-31(5,6)7/h8-14,29H,15-17H2,1-7H3,(H,34,35)/t29-/m0/s1.

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

(2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 489.63 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3-fluoro-2-methylphenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).