N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C27H23ClN2O4 — CID 4085557

About N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 4085557) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 4085557
• Molecular Formula: C27H23ClN2O4
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.13
• IUPAC Name: N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: C=CCc1cc(C=NNC(=O)c2cc3ccccc3o2)cc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H23ClN2O4/c1-3-6-21-13-19(14-24(32-2)26(21)33-17-18-9-11-22(28)12-10-18)16-29-30-27(31)25-15-20-7-4-5-8-23(20)34-25/h3-5,7-16H,1,6,17H2,2H3,(H,30,31)
• InChIKey: UBDUCQBDUGJNPZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 73.06 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	474.94
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 4085557) is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is C=CCc1cc(C=NNC(=O)c2cc3ccccc3o2)cc(OC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is UBDUCQBDUGJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-3-6-21-13-19(14-24(32-2)26(21)33-17-18-9-11-22(28)12-10-18)16-29-30-27(31)25-15-20-7-4-5-8-23(20)34-25/h3-5,7-16H,1,6,17H2,2H3,(H,30,31).

What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4085557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).