N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide

C30H22BrClN2O4 — CID 4063917

About N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide

N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide (PubChem CID 4063917) has the molecular formula C30H22BrClN2O4 and a molecular weight of 589.87 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 4063917
• Molecular Formula: C30H22BrClN2O4
• Molecular Weight: 589.87 g/mol
• Exact Mass: 588.05
• IUPAC Name: N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)ccc1NC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C30H22BrClN2O4/c1-37-27-16-22(10-11-25(27)34-30(36)28-15-20-7-3-5-9-26(20)38-28)33-17-21-13-18(14-23(31)29(21)35)12-19-6-2-4-8-24(19)32/h2-11,13-17,35H,12H2,1H3,(H,34,36)/b33-17+
• InChIKey: WZKAHSPWAIXZNE-ATZGPIRCSA-N
• XLogP: 8.16
• TPSA: 84.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide (CID 4063917) is N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide is COc1cc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)ccc1NC(=O)c1cc2ccccc2o1.

What is the InChIKey of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?

The InChIKey is WZKAHSPWAIXZNE-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H22BrClN2O4/c1-37-27-16-22(10-11-25(27)34-30(36)28-15-20-7-3-5-9-26(20)38-28)33-17-21-13-18(14-23(31)29(21)35)12-19-6-2-4-8-24(19)32/h2-11,13-17,35H,12H2,1H3,(H,34,36)/b33-17+.

What are the key properties of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?

N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 589.87 g/mol, XLogP of 8.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).