N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

C28H26BrN3O3 — CID 6013987

About N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 6013987) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
• PubChem CID: 6013987
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C28H26BrN3O3/c1-3-34-26-17-22(16-24(29)27(26)35-19-21-10-8-9-20(2)15-21)18-30-31-28(33)23-11-4-5-12-25(23)32-13-6-7-14-32/h4-18H,3,19H2,1-2H3,(H,31,33)/b30-18-
• InChIKey: UGQVNFSAHOADPT-YKQZZPSBSA-N
• XLogP: 6.29
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	6.29
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)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 6013987) is N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)cc(Br)c1OCc1cccc(C)c1.

What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The InChIKey is UGQVNFSAHOADPT-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-3-34-26-17-22(16-24(29)27(26)35-19-21-10-8-9-20(2)15-21)18-30-31-28(33)23-11-4-5-12-25(23)32-13-6-7-14-32/h4-18H,3,19H2,1-2H3,(H,31,33)/b30-18-.

What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 532.44 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6013987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).