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

C34H29ClN2O5 — CID 142768437

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

2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (PubChem CID 142768437) has the molecular formula C34H29ClN2O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• PubChem CID: 142768437
• Molecular Formula: C34H29ClN2O5
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.18
• IUPAC Name: 2-[3-[(2-carboxycyclopentene-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)CCC1
• InChI: InChI=1S/C34H29ClN2O5/c35-25-15-12-23-13-17-26(36-31(23)20-25)16-11-21-5-3-7-24(19-21)30(18-14-22-6-1-2-8-27(22)33(39)40)37-32(38)28-9-4-10-29(28)34(41)42/h1-3,5-8,11-13,15-17,19-20,30H,4,9-10,14,18H2,(H,37,38)(H,39,40)(H,41,42)/b16-11+
• InChIKey: OLFBPUUMZKYHCZ-LFIBNONCSA-N
• XLogP: 7.11
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (CID 142768437) is 2-[3-[(2-carboxycyclopentene-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-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The canonical SMILES for 2-[3-[(2-carboxycyclopentene-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)CCC1.

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

The InChIKey is OLFBPUUMZKYHCZ-LFIBNONCSA-N. The full InChI is InChI=1S/C34H29ClN2O5/c35-25-15-12-23-13-17-26(36-31(23)20-25)16-11-21-5-3-7-24(19-21)30(18-14-22-6-1-2-8-27(22)33(39)40)37-32(38)28-9-4-10-29(28)34(41)42/h1-3,5-8,11-13,15-17,19-20,30H,4,9-10,14,18H2,(H,37,38)(H,39,40)(H,41,42)/b16-11+.

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

2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid has a molecular weight of 581.07 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-carboxycyclopentene-1-carbonyl)amino]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 142768437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).