N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C38H31N3O3 — CID 126051206

About N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126051206) has the molecular formula C38H31N3O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126051206
• Molecular Formula: C38H31N3O3
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: C=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C38H31N3O3/c1-3-12-29-21-26(22-36(43-2)37(29)44-25-30-17-11-16-27-13-7-8-18-31(27)30)24-39-41-38(42)33-23-35(28-14-5-4-6-15-28)40-34-20-10-9-19-32(33)34/h3-11,13-24H,1,12,25H2,2H3,(H,41,42)/b39-24+
• InChIKey: PBJKZHWJDBPIPT-HZQMBONKSA-N
• XLogP: 8.14
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126051206) is N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The InChIKey is PBJKZHWJDBPIPT-HZQMBONKSA-N. The full InChI is InChI=1S/C38H31N3O3/c1-3-12-29-21-26(22-36(43-2)37(29)44-25-30-17-11-16-27-13-7-8-18-31(27)30)24-39-41-38(42)33-23-35(28-14-5-4-6-15-28)40-34-20-10-9-19-32(33)34/h3-11,13-24H,1,12,25H2,2H3,(H,41,42)/b39-24+.

What are the key properties of N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126051206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).