(2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one

C27H25ClFNO4S — CID 144958293

About (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one

(2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one (PubChem CID 144958293) has the molecular formula C27H25ClFNO4S and a molecular weight of 514.02 g/mol. Its IUPAC name is (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one.

Molecular Properties

• Compound Name: (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one
• PubChem CID: 144958293
• Molecular Formula: C27H25ClFNO4S
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.12
• IUPAC Name: (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one
• SMILES: COc1cc(S(=O)(=O)N2c3cc(/C=C(\C)c4c(F)cccc4Cl)ccc3CC(=O)[C@H]2C)ccc1C
• InChI: InChI=1S/C27H25ClFNO4S/c1-16-8-11-21(15-26(16)34-4)35(32,33)30-18(3)25(31)14-20-10-9-19(13-24(20)30)12-17(2)27-22(28)6-5-7-23(27)29/h5-13,15,18H,14H2,1-4H3/b17-12+/t18-/m1/s1
• InChIKey: QZSLYFGYMVCDJN-XCMFGDQWSA-N
• XLogP: 6.07
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one?

The IUPAC name of (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one (CID 144958293) is (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one.

What is the SMILES notation for (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one?

The canonical SMILES for (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one is COc1cc(S(=O)(=O)N2c3cc(/C=C(\C)c4c(F)cccc4Cl)ccc3CC(=O)[C@H]2C)ccc1C.

What is the InChIKey of (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one?

The InChIKey is QZSLYFGYMVCDJN-XCMFGDQWSA-N. The full InChI is InChI=1S/C27H25ClFNO4S/c1-16-8-11-21(15-26(16)34-4)35(32,33)30-18(3)25(31)14-20-10-9-19(13-24(20)30)12-17(2)27-22(28)6-5-7-23(27)29/h5-13,15,18H,14H2,1-4H3/b17-12+/t18-/m1/s1.

What are the key properties of (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one?

(2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one has a molecular weight of 514.02 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2,4-dihydroquinolin-3-one is sourced from PubChem (CID 144958293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).