2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid

C35H29ClN2O2 — CID 142768237

About 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid

2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid (PubChem CID 142768237) has the molecular formula C35H29ClN2O2 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid
• PubChem CID: 142768237
• Molecular Formula: C35H29ClN2O2
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid
• SMILES: O=C(O)c1ccccc1CCC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)N1Cc2ccccc2C1
• InChI: InChI=1S/C35H29ClN2O2/c36-30-16-13-26-14-18-31(37-33(26)21-30)17-12-24-6-5-10-27(20-24)34(38-22-28-8-1-2-9-29(28)23-38)19-15-25-7-3-4-11-32(25)35(39)40/h1-14,16-18,20-21,34H,15,19,22-23H2,(H,39,40)/b17-12+
• InChIKey: KNVKXBVFWPCJEX-SFQUDFHCSA-N
• XLogP: 8.45
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid?

The IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid (CID 142768237) is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid.

What is the SMILES notation for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid?

The canonical SMILES for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid is O=C(O)c1ccccc1CCC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)N1Cc2ccccc2C1.

What is the InChIKey of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid?

The InChIKey is KNVKXBVFWPCJEX-SFQUDFHCSA-N. The full InChI is InChI=1S/C35H29ClN2O2/c36-30-16-13-26-14-18-31(37-33(26)21-30)17-12-24-6-5-10-27(20-24)34(38-22-28-8-1-2-9-29(28)23-38)19-15-25-7-3-4-11-32(25)35(39)40/h1-14,16-18,20-21,34H,15,19,22-23H2,(H,39,40)/b17-12+.

What are the key properties of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid?

2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid has a molecular weight of 545.08 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid is sourced from PubChem (CID 142768237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).