5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C28H22Br2Cl2N2O4 — CID 21376180

About 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376180) has the molecular formula C28H22Br2Cl2N2O4 and a molecular weight of 681.21 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21376180
• Molecular Formula: C28H22Br2Cl2N2O4
• Molecular Weight: 681.21 g/mol
• Exact Mass: 677.93
• IUPAC Name: 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: C=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H22Br2Cl2N2O4/c1-3-5-18-8-17(10-24(36-4-2)27(18)37-15-16-6-7-22(31)23(32)9-16)14-33-34-28(35)25-12-19-11-20(29)13-21(30)26(19)38-25/h3,6-14H,1,4-5,15H2,2H3,(H,34,35)/b33-14-
• InChIKey: PIDUFUWSTICGQV-DMWKKASYSA-N
• XLogP: 8.73
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.21
LogP ≤ 5	8.73
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 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376180) is 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is PIDUFUWSTICGQV-DMWKKASYSA-N. The full InChI is InChI=1S/C28H22Br2Cl2N2O4/c1-3-5-18-8-17(10-24(36-4-2)27(18)37-15-16-6-7-22(31)23(32)9-16)14-33-34-28(35)25-12-19-11-20(29)13-21(30)26(19)38-25/h3,6-14H,1,4-5,15H2,2H3,(H,34,35)/b33-14-.

What are the key properties of 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 681.21 g/mol, XLogP of 8.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).