(4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline

C26H27F3N2O — CID 123431828

About (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline

(4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline (PubChem CID 123431828) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline.

Molecular Properties

• Compound Name: (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline
• PubChem CID: 123431828
• Molecular Formula: C26H27F3N2O
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.21
• IUPAC Name: (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline
• SMILES: COc1cc(-c2ccc(F)c(F)c2)cc2c1NC(C1=CN=CCC1)C(C)/C2=C\CCCF
• InChI: InChI=1S/C26H27F3N2O/c1-16-20(7-3-4-10-27)21-12-19(17-8-9-22(28)23(29)13-17)14-24(32-2)26(21)31-25(16)18-6-5-11-30-15-18/h7-9,11-16,25,31H,3-6,10H2,1-2H3/b20-7+
• InChIKey: GOVLSWKXHFZPQN-IFRROFPPSA-N
• XLogP: 6.95
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline?

The IUPAC name of (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline (CID 123431828) is (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline.

What is the SMILES notation for (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline?

The canonical SMILES for (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline is COc1cc(-c2ccc(F)c(F)c2)cc2c1NC(C1=CN=CCC1)C(C)/C2=C\CCCF.

What is the InChIKey of (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline?

The InChIKey is GOVLSWKXHFZPQN-IFRROFPPSA-N. The full InChI is InChI=1S/C26H27F3N2O/c1-16-20(7-3-4-10-27)21-12-19(17-8-9-22(28)23(29)13-17)14-24(32-2)26(21)31-25(16)18-6-5-11-30-15-18/h7-9,11-16,25,31H,3-6,10H2,1-2H3/b20-7+.

What are the key properties of (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline?

(4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline has a molecular weight of 440.51 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline is sourced from PubChem (CID 123431828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).