3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde

C39H33FN2O5 — CID 174475071

About 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde

3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde (PubChem CID 174475071) has the molecular formula C39H33FN2O5 and a molecular weight of 628.70 g/mol. Its IUPAC name is 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde
• PubChem CID: 174475071
• Molecular Formula: C39H33FN2O5
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.24
• IUPAC Name: 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde
• SMILES: COc1cc(OC)c2c(=O)cc(C3=CN(c4ccccc4)c4ccccc4C3C=O)oc2c1C1=CCN(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C39H33FN2O5/c1-45-35-21-36(46-2)38-33(44)20-34(30-23-42(28-8-4-3-5-9-28)32-11-7-6-10-29(32)31(30)24-43)47-39(38)37(35)26-16-18-41(19-17-26)22-25-12-14-27(40)15-13-25/h3-16,20-21,23-24,31H,17-19,22H2,1-2H3
• InChIKey: MJSXAUVEZDTJIO-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 72.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde?

The IUPAC name of 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde (CID 174475071) is 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde.

What is the SMILES notation for 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde?

The canonical SMILES for 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde is COc1cc(OC)c2c(=O)cc(C3=CN(c4ccccc4)c4ccccc4C3C=O)oc2c1C1=CCN(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde?

The InChIKey is MJSXAUVEZDTJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN2O5/c1-45-35-21-36(46-2)38-33(44)20-34(30-23-42(28-8-4-3-5-9-28)32-11-7-6-10-29(32)31(30)24-43)47-39(38)37(35)26-16-18-41(19-17-26)22-25-12-14-27(40)15-13-25/h3-16,20-21,23-24,31H,17-19,22H2,1-2H3.

What are the key properties of 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde?

3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde has a molecular weight of 628.70 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,7-dimethoxy-4-oxochromen-2-yl]-1-phenyl-4H-quinoline-4-carbaldehyde is sourced from PubChem (CID 174475071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).