2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H30ClFN2O4 — CID 135310593

About 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135310593) has the molecular formula C32H30ClFN2O4 and a molecular weight of 561.05 g/mol. Its IUPAC name is 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135310593
• Molecular Formula: C32H30ClFN2O4
• Molecular Weight: 561.05 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)c3cccnc13)CN(C(=O)c1cccc(F)c1)C2
• InChI: InChI=1S/C32H30ClFN2O4/c1-17-23-15-36(30(37)19-8-6-9-20(34)14-19)16-24(23)18(2)27(29(31(38)39)40-32(3,4)5)26(17)22-11-12-25(33)21-10-7-13-35-28(21)22/h6-14,29H,15-16H2,1-5H3,(H,38,39)
• InChIKey: SDWHNKRTPHXYRS-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.05
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135310593) is 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)c3cccnc13)CN(C(=O)c1cccc(F)c1)C2.

What is the InChIKey of 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is SDWHNKRTPHXYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN2O4/c1-17-23-15-36(30(37)19-8-6-9-20(34)14-19)16-24(23)18(2)27(29(31(38)39)40-32(3,4)5)26(17)22-11-12-25(33)21-10-7-13-35-28(21)22/h6-14,29H,15-16H2,1-5H3,(H,38,39).

What are the key properties of 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 561.05 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135310593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).