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

C31H32FNO4 — CID 135374988

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

2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135374988) has the molecular formula C31H32FNO4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135374988
• Molecular Formula: C31H32FNO4
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(/C=C/c2ccccc2)c(C(OC(C)(C)C)C(=O)O)c(C)c2c1CN(C(=O)c1cccc(F)c1)C2
• InChI: InChI=1S/C31H32FNO4/c1-19-24(15-14-21-10-7-6-8-11-21)27(28(30(35)36)37-31(3,4)5)20(2)26-18-33(17-25(19)26)29(34)22-12-9-13-23(32)16-22/h6-16,28H,17-18H2,1-5H3,(H,35,36)/b15-14+
• InChIKey: VMSOGOMIBRHKMX-CCEZHUSRSA-N
• XLogP: 6.71
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135374988) is 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(/C=C/c2ccccc2)c(C(OC(C)(C)C)C(=O)O)c(C)c2c1CN(C(=O)c1cccc(F)c1)C2.

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

The InChIKey is VMSOGOMIBRHKMX-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H32FNO4/c1-19-24(15-14-21-10-7-6-8-11-21)27(28(30(35)36)37-31(3,4)5)20(2)26-18-33(17-25(19)26)29(34)22-12-9-13-23(32)16-22/h6-16,28H,17-18H2,1-5H3,(H,35,36)/b15-14+.

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

2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 501.60 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135374988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).