N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C24H19N3O6 — CID 135628271

IUPACN-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1O
InChIInChI=1S/C24H19N3O6/c1-14-9-17(25-13-16-10-18(27(30)31)12-21(32-2)23(16)28)7-8-19(14)26-24(29)22-11-15-5-3-4-6-20(15)33-22/h3-13,28H,1-2H3,(H,26,29)/b25-13+
InChIKeyOPJAXOFGWGCBMU-DHRITJCHSA-N
MW445.43 g/mol
LogP5.37
Rot. Bonds6

About N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 135628271) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID135628271
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC NameN-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1O
InChIInChI=1S/C24H19N3O6/c1-14-9-17(25-13-16-10-18(27(30)31)12-21(32-2)23(16)28)7-8-19(14)26-24(29)22-11-15-5-3-4-6-20(15)33-22/h3-13,28H,1-2H3,(H,26,29)/b25-13+
InChIKeyOPJAXOFGWGCBMU-DHRITJCHSA-N
XLogP5.37
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 135628271) is N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1O.
What is the InChIKey of N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is OPJAXOFGWGCBMU-DHRITJCHSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-14-9-17(25-13-16-10-18(27(30)31)12-21(32-2)23(16)28)7-8-19(14)26-24(29)22-11-15-5-3-4-6-20(15)33-22/h3-13,28H,1-2H3,(H,26,29)/b25-13+.
What are the key properties of N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135628271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).