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

C25H18ClNO2 — CID 4668889

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

6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 4668889) has the molecular formula C25H18ClNO2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 4668889
• Molecular Formula: C25H18ClNO2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.10
• IUPAC Name: 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
• SMILES: Cc1ccccc1C=CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
• InChI: InChI=1S/C25H18ClNO2/c1-16-7-5-6-8-17(16)11-14-22(28)24-23(18-9-3-2-4-10-18)20-15-19(26)12-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29)
• InChIKey: ZTTYPQIGACJDHI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 49.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 4668889) is 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is Cc1ccccc1C=CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.

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

The InChIKey is ZTTYPQIGACJDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO2/c1-16-7-5-6-8-17(16)11-14-22(28)24-23(18-9-3-2-4-10-18)20-15-19(26)12-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29).

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

6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 399.88 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 4668889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).