6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

C26H18ClN3O3 — CID 134247947

About 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 134247947) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 134247947
• Molecular Formula: C26H18ClN3O3
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.10
• IUPAC Name: 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
• SMILES: COc1ccc2nc(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)[nH]c2c1
• InChI: InChI=1S/C26H18ClN3O3/c1-33-17-8-10-20-21(14-17)29-23(28-20)12-11-22(31)25-24(15-5-3-2-4-6-15)18-13-16(27)7-9-19(18)30-26(25)32/h2-14H,1H3,(H,28,29)(H,30,32)/b12-11+
• InChIKey: FXYKIGRTIUMMEN-VAWYXSNFSA-N
• XLogP: 5.63
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
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 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 134247947) is 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is COc1ccc2nc(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)[nH]c2c1.

What is the InChIKey of 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The InChIKey is FXYKIGRTIUMMEN-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c1-33-17-8-10-20-21(14-17)29-23(28-20)12-11-22(31)25-24(15-5-3-2-4-6-15)18-13-16(27)7-9-19(18)30-26(25)32/h2-14H,1H3,(H,28,29)(H,30,32)/b12-11+.

What are the key properties of 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?

6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 455.90 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 134247947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).