2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

C31H25ClN2O5 — CID 142768337

About 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (PubChem CID 142768337) has the molecular formula C31H25ClN2O5 and a molecular weight of 541.00 g/mol. Its IUPAC name is 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• PubChem CID: 142768337
• Molecular Formula: C31H25ClN2O5
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.15
• IUPAC Name: 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• SMILES: O=C(O)C=CC(=O)NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C31H25ClN2O5/c32-24-12-9-22-10-14-25(33-28(22)19-24)13-8-20-4-3-6-23(18-20)27(34-29(35)16-17-30(36)37)15-11-21-5-1-2-7-26(21)31(38)39/h1-10,12-14,16-19,27H,11,15H2,(H,34,35)(H,36,37)(H,38,39)/b13-8+,17-16?
• InChIKey: YVRLAKQUWXMJPK-JCWAZNNPSA-N
• XLogP: 6.19
• TPSA: 116.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (CID 142768337) is 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

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

The canonical SMILES for 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is O=C(O)C=CC(=O)NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

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

The InChIKey is YVRLAKQUWXMJPK-JCWAZNNPSA-N. The full InChI is InChI=1S/C31H25ClN2O5/c32-24-12-9-22-10-14-25(33-28(22)19-24)13-8-20-4-3-6-23(18-20)27(34-29(35)16-17-30(36)37)15-11-21-5-1-2-7-26(21)31(38)39/h1-10,12-14,16-19,27H,11,15H2,(H,34,35)(H,36,37)(H,38,39)/b13-8+,17-16?.

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

2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid has a molecular weight of 541.00 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 142768337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).