N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C35H29Cl2N3O3 — CID 126049865

About N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126049865) has the molecular formula C35H29Cl2N3O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126049865
• Molecular Formula: C35H29Cl2N3O3
• Molecular Weight: 610.54 g/mol
• Exact Mass: 609.16
• IUPAC Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: C=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H29Cl2N3O3/c1-3-10-25-17-23(18-33(42-4-2)34(25)43-22-26-15-16-27(36)19-30(26)37)21-38-40-35(41)29-20-32(24-11-6-5-7-12-24)39-31-14-9-8-13-28(29)31/h3,5-9,11-21H,1,4,10,22H2,2H3,(H,40,41)/b38-21+
• InChIKey: MGRHMQKRNLKBAR-BBUXEPKYSA-N
• XLogP: 8.68
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	8.68
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)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126049865) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

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

The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The InChIKey is MGRHMQKRNLKBAR-BBUXEPKYSA-N. The full InChI is InChI=1S/C35H29Cl2N3O3/c1-3-10-25-17-23(18-33(42-4-2)34(25)43-22-26-15-16-27(36)19-30(26)37)21-38-40-35(41)29-20-32(24-11-6-5-7-12-24)39-31-14-9-8-13-28(29)31/h3,5-9,11-21H,1,4,10,22H2,2H3,(H,40,41)/b38-21+.

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

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 610.54 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).