N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

C27H23BrClN3O3 — CID 6154236

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 6154236) has the molecular formula C27H23BrClN3O3 and a molecular weight of 552.86 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
• PubChem CID: 6154236
• Molecular Formula: C27H23BrClN3O3
• Molecular Weight: 552.86 g/mol
• Exact Mass: 551.06
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H23BrClN3O3/c1-2-34-25-16-19(15-22(28)26(25)35-18-20-9-3-5-11-23(20)29)17-30-31-27(33)21-10-4-6-12-24(21)32-13-7-8-14-32/h3-17H,2,18H2,1H3,(H,31,33)/b30-17-
• InChIKey: IQEQEGISTLUUIH-LQNQUEJISA-N
• XLogP: 6.63
• 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	552.86
LogP ≤ 5	6.63
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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 6154236) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

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

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is IQEQEGISTLUUIH-LQNQUEJISA-N. The full InChI is InChI=1S/C27H23BrClN3O3/c1-2-34-25-16-19(15-22(28)26(25)35-18-20-9-3-5-11-23(20)29)17-30-31-27(33)21-10-4-6-12-24(21)32-13-7-8-14-32/h3-17H,2,18H2,1H3,(H,31,33)/b30-17-.

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

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 552.86 g/mol, XLogP of 6.63, 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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6154236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).