2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

C35H31ClN2O5 — CID 142768249

About 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (PubChem CID 142768249) has the molecular formula C35H31ClN2O5 and a molecular weight of 595.10 g/mol. Its IUPAC name is 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• PubChem CID: 142768249
• Molecular Formula: C35H31ClN2O5
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.19
• IUPAC Name: 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• SMILES: O=C(O)C1=C(C(=O)NC(CCc2ccccc2C(=O)O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCCC1
• InChI: InChI=1S/C35H31ClN2O5/c36-26-16-13-24-14-18-27(37-32(24)21-26)17-12-22-6-5-8-25(20-22)31(19-15-23-7-1-2-9-28(23)34(40)41)38-33(39)29-10-3-4-11-30(29)35(42)43/h1-2,5-9,12-14,16-18,20-21,31H,3-4,10-11,15,19H2,(H,38,39)(H,40,41)(H,42,43)/b17-12+
• InChIKey: STUDIRPMSZRSKX-SFQUDFHCSA-N
• XLogP: 7.50
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (CID 142768249) is 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

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

The canonical SMILES for 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is O=C(O)C1=C(C(=O)NC(CCc2ccccc2C(=O)O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCCC1.

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

The InChIKey is STUDIRPMSZRSKX-SFQUDFHCSA-N. The full InChI is InChI=1S/C35H31ClN2O5/c36-26-16-13-24-14-18-27(37-32(24)21-26)17-12-22-6-5-8-25(20-22)31(19-15-23-7-1-2-9-28(23)34(40)41)38-33(39)29-10-3-4-11-30(29)35(42)43/h1-2,5-9,12-14,16-18,20-21,31H,3-4,10-11,15,19H2,(H,38,39)(H,40,41)(H,42,43)/b17-12+.

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

2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid has a molecular weight of 595.10 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-carboxycyclohexene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 142768249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).