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

C29H28BrN3O6 — CID 126193317

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

N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193317) has the molecular formula C29H28BrN3O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 126193317
• Molecular Formula: C29H28BrN3O6
• Molecular Weight: 594.46 g/mol
• Exact Mass: 593.12
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)Nc4ccc(C)cc4)c(OCC)c3)cc2c1
• InChI: InChI=1S/C29H28BrN3O6/c1-4-36-22-10-11-24-20(14-22)15-26(39-24)29(35)33-31-16-19-12-23(30)28(25(13-19)37-5-2)38-17-27(34)32-21-8-6-18(3)7-9-21/h6-16H,4-5,17H2,1-3H3,(H,32,34)(H,33,35)/b31-16+
• InChIKey: LOUPKOPDPUGYDK-WCMJOSRZSA-N
• XLogP: 6.08
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193317) is N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)Nc4ccc(C)cc4)c(OCC)c3)cc2c1.

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

The InChIKey is LOUPKOPDPUGYDK-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H28BrN3O6/c1-4-36-22-10-11-24-20(14-22)15-26(39-24)29(35)33-31-16-19-12-23(30)28(25(13-19)37-5-2)38-17-27(34)32-21-8-6-18(3)7-9-21/h6-16H,4-5,17H2,1-3H3,(H,32,34)(H,33,35)/b31-16+.

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

N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 594.46 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).