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

C30H32FNO5 — CID 118648321

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

(2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648321) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648321
• Molecular Formula: C30H32FNO5
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-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)c2cccc(F)c2)C3)c(O)c1
• InChI: InChI=1S/C30H32FNO5/c1-16-10-11-21(24(33)12-16)25-17(2)22-14-32(28(34)19-8-7-9-20(31)13-19)15-23(22)18(3)26(25)27(29(35)36)37-30(4,5)6/h7-13,27,33H,14-15H2,1-6H3,(H,35,36)/t27-/m0/s1
• InChIKey: UNZKQBVKSCUQBT-MHZLTWQESA-N
• XLogP: 6.22
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648321) is (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-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)c2cccc(F)c2)C3)c(O)c1.

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

The InChIKey is UNZKQBVKSCUQBT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FNO5/c1-16-10-11-21(24(33)12-16)25-17(2)22-14-32(28(34)19-8-7-9-20(31)13-19)15-23(22)18(3)26(25)27(29(35)36)37-30(4,5)6/h7-13,27,33H,14-15H2,1-6H3,(H,35,36)/t27-/m0/s1.

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

(2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 505.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3-fluorobenzoyl)-6-(2-hydroxy-4-methylphenyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).