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

C28H28ClF2NO5S — CID 123286736

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

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline (PubChem CID 123286736) has the molecular formula C28H28ClF2NO5S and a molecular weight of 564.05 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
• PubChem CID: 123286736
• Molecular Formula: C28H28ClF2NO5S
• Molecular Weight: 564.05 g/mol
• Exact Mass: 563.13
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
• SMILES: C=C(OCC)C1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(F)c(OC)c2)C1C
• InChI: InChI=1S/C28H28ClF2NO5S/c1-5-36-18(3)22-13-19-9-10-20(37-16-23-24(29)7-6-8-25(23)30)14-27(19)32(17(22)2)38(33,34)21-11-12-26(31)28(15-21)35-4/h6-12,14-15,17,22H,3,5,13,16H2,1-2,4H3
• InChIKey: GVLISWGPRAXTPR-UHFFFAOYSA-N
• XLogP: 6.51
• 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	564.05
LogP ≤ 5	6.51
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-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline?

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline (CID 123286736) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline.

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

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

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

The InChIKey is GVLISWGPRAXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2NO5S/c1-5-36-18(3)22-13-19-9-10-20(37-16-23-24(29)7-6-8-25(23)30)14-27(19)32(17(22)2)38(33,34)21-11-12-26(31)28(15-21)35-4/h6-12,14-15,17,22H,3,5,13,16H2,1-2,4H3.

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

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 564.05 g/mol, XLogP of 6.51, 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-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 123286736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).