7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline

C29H31ClFNO5S — CID 123668244

About 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline (PubChem CID 123668244) has the molecular formula C29H31ClFNO5S and a molecular weight of 560.09 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
• PubChem CID: 123668244
• Molecular Formula: C29H31ClFNO5S
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.16
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
• SMILES: C=C(OCC)C1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(C)c(OC)c2)C1C
• InChI: InChI=1S/C29H31ClFNO5S/c1-6-36-20(4)24-14-21-11-12-22(37-17-25-26(30)8-7-9-27(25)31)15-28(21)32(19(24)3)38(33,34)23-13-10-18(2)29(16-23)35-5/h7-13,15-16,19,24H,4,6,14,17H2,1-3,5H3
• InChIKey: TZVGEQDAFRDKTI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline?

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline (CID 123668244) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline?

The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline is C=C(OCC)C1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(C)c(OC)c2)C1C.

What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline?

The InChIKey is TZVGEQDAFRDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFNO5S/c1-6-36-20(4)24-14-21-11-12-22(37-17-25-26(30)8-7-9-27(25)31)15-28(21)32(19(24)3)38(33,34)23-13-10-18(2)29(16-23)35-5/h7-13,15-16,19,24H,4,6,14,17H2,1-3,5H3.

What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline?

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 560.09 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 123668244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).