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

C31H27BrN2O5 — CID 126193366

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

N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193366) has the molecular formula C31H27BrN2O5 and a molecular weight of 587.47 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 126193366
• Molecular Formula: C31H27BrN2O5
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.11
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4ccc5ccccc5c4)c(OCC)c3)cc2c1
• InChI: InChI=1S/C31H27BrN2O5/c1-3-36-25-11-12-27-24(16-25)17-29(39-27)31(35)34-33-18-21-14-26(32)30(28(15-21)37-4-2)38-19-20-9-10-22-7-5-6-8-23(22)13-20/h5-18H,3-4,19H2,1-2H3,(H,34,35)/b33-18+
• InChIKey: MHFARCAYKKIFKZ-DPNNOFEESA-N
• XLogP: 7.49
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	7.49
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-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193366) is N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4ccc5ccccc5c4)c(OCC)c3)cc2c1.

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

The InChIKey is MHFARCAYKKIFKZ-DPNNOFEESA-N. The full InChI is InChI=1S/C31H27BrN2O5/c1-3-36-25-11-12-27-24(16-25)17-29(39-27)31(35)34-33-18-21-14-26(32)30(28(15-21)37-4-2)38-19-20-9-10-22-7-5-6-8-23(22)13-20/h5-18H,3-4,19H2,1-2H3,(H,34,35)/b33-18+.

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

N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 587.47 g/mol, XLogP of 7.49, 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-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).