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

C25H16ClN3O2 — CID 3259138

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

3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 3259138) has the molecular formula C25H16ClN3O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
• PubChem CID: 3259138
• Molecular Formula: C25H16ClN3O2
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.09
• IUPAC Name: 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
• SMILES: O=C(C=Cc1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
• InChI: InChI=1S/C25H16ClN3O2/c26-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(31)29-18)21(30)12-13-22-27-19-8-4-5-9-20(19)28-22/h1-14H,(H,27,28)(H,29,31)
• InChIKey: SBOKKVUBLNZTCT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 78.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 3259138) is 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is O=C(C=Cc1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.

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

The InChIKey is SBOKKVUBLNZTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O2/c26-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(31)29-18)21(30)12-13-22-27-19-8-4-5-9-20(19)28-22/h1-14H,(H,27,28)(H,29,31).

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

3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 425.88 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3259138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).