N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C28H27BrN2O5 — CID 126193149

About N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193149) has the molecular formula C28H27BrN2O5 and a molecular weight of 551.44 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 126193149
• Molecular Formula: C28H27BrN2O5
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.11
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4cccc(C)c4)c(OCC)c3)cc2c1
• InChI: InChI=1S/C28H27BrN2O5/c1-4-33-22-9-10-24-21(14-22)15-26(36-24)28(32)31-30-16-20-12-23(29)27(25(13-20)34-5-2)35-17-19-8-6-7-18(3)11-19/h6-16H,4-5,17H2,1-3H3,(H,31,32)/b30-16+
• InChIKey: JGLVAJNVELGPEI-OKCVXOCRSA-N
• XLogP: 6.64
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193149) is N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4cccc(C)c4)c(OCC)c3)cc2c1.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The InChIKey is JGLVAJNVELGPEI-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H27BrN2O5/c1-4-33-22-9-10-24-21(14-22)15-26(36-24)28(32)31-30-16-20-12-23(29)27(25(13-20)34-5-2)35-17-19-8-6-7-18(3)11-19/h6-16H,4-5,17H2,1-3H3,(H,31,32)/b30-16+.

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

N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 551.44 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).