N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C30H20BrClIN3O2 — CID 126056455

About N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126056455) has the molecular formula C30H20BrClIN3O2 and a molecular weight of 696.77 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• PubChem CID: 126056455
• Molecular Formula: C30H20BrClIN3O2
• Molecular Weight: 696.77 g/mol
• Exact Mass: 694.95
• IUPAC Name: N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
• SMILES: O=C(N/N=C\c1cc(Br)cc(I)c1OCc1cccc(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C30H20BrClIN3O2/c31-22-14-21(29(26(33)15-22)38-18-19-7-6-10-23(32)13-19)17-34-36-30(37)25-16-28(20-8-2-1-3-9-20)35-27-12-5-4-11-24(25)27/h1-17H,18H2,(H,36,37)/b34-17-
• InChIKey: SEXNINARPXOCSB-DLCNMLRHSA-N
• XLogP: 8.27
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126056455) is N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

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

The canonical SMILES for N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C\c1cc(Br)cc(I)c1OCc1cccc(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12.

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

The InChIKey is SEXNINARPXOCSB-DLCNMLRHSA-N. The full InChI is InChI=1S/C30H20BrClIN3O2/c31-22-14-21(29(26(33)15-22)38-18-19-7-6-10-23(32)13-19)17-34-36-30(37)25-16-28(20-8-2-1-3-9-20)35-27-12-5-4-11-24(25)27/h1-17H,18H2,(H,36,37)/b34-17-.

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

N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 696.77 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126056455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).