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

C32H34FNO4 — CID 135374737

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

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135374737) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135374737
• Molecular Formula: C32H34FNO4
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.25
• IUPAC Name: (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=Cc1ccccc1)c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c1cccc(F)c1)C2
• InChI: InChI=1S/C32H34FNO4/c1-19(15-22-11-8-7-9-12-22)27-20(2)25-17-34(30(35)23-13-10-14-24(33)16-23)18-26(25)21(3)28(27)29(31(36)37)38-32(4,5)6/h7-16,29H,17-18H2,1-6H3,(H,36,37)/t29-/m0/s1
• InChIKey: NHSBFOARPFCWCU-LJAQVGFWSA-N
• XLogP: 7.10
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	7.10
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 (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135374737) is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=Cc1ccccc1)c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c1cccc(F)c1)C2.

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

The InChIKey is NHSBFOARPFCWCU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-19(15-22-11-8-7-9-12-22)27-20(2)25-17-34(30(35)23-13-10-14-24(33)16-23)18-26(25)21(3)28(27)29(31(36)37)38-32(4,5)6/h7-16,29H,17-18H2,1-6H3,(H,36,37)/t29-/m0/s1.

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

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.63 g/mol, XLogP of 7.10, 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-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135374737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).