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

C26H18ClN3O2 — CID 140843156

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

6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 140843156) has the molecular formula C26H18ClN3O2 and a molecular weight of 439.90 g/mol. Its IUPAC name is 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 140843156
• Molecular Formula: C26H18ClN3O2
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.11
• IUPAC Name: 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
• SMILES: Cn1c(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc21
• InChI: InChI=1S/C26H18ClN3O2/c1-30-21-10-6-5-9-20(21)28-23(30)14-13-22(31)25-24(16-7-3-2-4-8-16)18-15-17(27)11-12-19(18)29-26(25)32/h2-15H,1H3,(H,29,32)
• InChIKey: JNNYWOWEPLCIGS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 67.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 140843156) is 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is Cn1c(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc21.

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

The InChIKey is JNNYWOWEPLCIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2/c1-30-21-10-6-5-9-20(21)28-23(30)14-13-22(31)25-24(16-7-3-2-4-8-16)18-15-17(27)11-12-19(18)29-26(25)32/h2-15H,1H3,(H,29,32).

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

6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 439.90 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 140843156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).