N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C31H22BrCl2N3O3 — CID 126056987

About N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126056987) has the molecular formula C31H22BrCl2N3O3 and a molecular weight of 635.35 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126056987
• Molecular Formula: C31H22BrCl2N3O3
• Molecular Weight: 635.35 g/mol
• Exact Mass: 633.02
• IUPAC Name: N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: COc1cc(Br)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H22BrCl2N3O3/c1-39-29-14-22(32)13-21(30(29)40-18-20-11-12-23(33)15-26(20)34)17-35-37-31(38)25-16-28(19-7-3-2-4-8-19)36-27-10-6-5-9-24(25)27/h2-17H,18H2,1H3,(H,37,38)/b35-17-
• InChIKey: XDSOWCXSYJNQSE-QMRORBIVSA-N
• XLogP: 8.32
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.35
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126056987) is N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(Br)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The InChIKey is XDSOWCXSYJNQSE-QMRORBIVSA-N. The full InChI is InChI=1S/C31H22BrCl2N3O3/c1-39-29-14-22(32)13-21(30(29)40-18-20-11-12-23(33)15-26(20)34)17-35-37-31(38)25-16-28(19-7-3-2-4-8-19)36-27-10-6-5-9-24(25)27/h2-17H,18H2,1H3,(H,37,38)/b35-17-.

What are the key properties of N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 635.35 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126056987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).