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

C27H24ClN3O3 — CID 6028374

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

N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 6028374) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
• PubChem CID: 6028374
• Molecular Formula: C27H24ClN3O3
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.15
• IUPAC Name: N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClN3O3/c1-2-33-26-17-20(12-13-25(26)34-19-21-8-7-9-22(28)16-21)18-29-30-27(32)23-10-3-4-11-24(23)31-14-5-6-15-31/h3-18H,2,19H2,1H3,(H,30,32)/b29-18-
• InChIKey: DKOFXSYJUPWNRS-MIXAMLLLSA-N
• XLogP: 5.87
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.87
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)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?

The IUPAC name of N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 6028374) is N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

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

The canonical SMILES for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)ccc1OCc1cccc(Cl)c1.

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

The InChIKey is DKOFXSYJUPWNRS-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-2-33-26-17-20(12-13-25(26)34-19-21-8-7-9-22(28)16-21)18-29-30-27(32)23-10-3-4-11-24(23)31-14-5-6-15-31/h3-18H,2,19H2,1H3,(H,30,32)/b29-18-.

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

N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 473.96 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).