N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C27H23Br2N3O2 — CID 126193653

About N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 126193653) has the molecular formula C27H23Br2N3O2 and a molecular weight of 581.31 g/mol. Its IUPAC name is N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
• PubChem CID: 126193653
• Molecular Formula: C27H23Br2N3O2
• Molecular Weight: 581.31 g/mol
• Exact Mass: 579.02
• IUPAC Name: N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1
• InChI: InChI=1S/C27H23Br2N3O2/c1-18-3-4-19(2)32(18)24-11-8-21(9-12-24)27(33)31-30-16-20-5-13-25(14-6-20)34-17-22-7-10-23(28)15-26(22)29/h3-16H,17H2,1-2H3,(H,31,33)/b30-16-
• InChIKey: QBSHNTNOMMLNLP-UHBFCERESA-N
• XLogP: 6.96
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.31
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 126193653) is N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1.

What is the InChIKey of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The InChIKey is QBSHNTNOMMLNLP-UHBFCERESA-N. The full InChI is InChI=1S/C27H23Br2N3O2/c1-18-3-4-19(2)32(18)24-11-8-21(9-12-24)27(33)31-30-16-20-5-13-25(14-6-20)34-17-22-7-10-23(28)15-26(22)29/h3-16H,17H2,1-2H3,(H,31,33)/b30-16-.

What are the key properties of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 581.31 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 126193653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).