5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C25H21N3O6 — CID 126197301

IUPAC5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cc2c1
InChIInChI=1S/C25H21N3O6/c1-2-32-22-11-12-23-19(13-22)14-24(34-23)25(29)27-26-15-17-5-9-21(10-6-17)33-16-18-3-7-20(8-4-18)28(30)31/h3-15H,2,16H2,1H3,(H,27,29)/b26-15+
InChIKeyZHIQAASUBXBIDJ-CVKSISIWSA-N
MW459.46 g/mol
LogP5.08
Rot. Bonds9

About 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126197301) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126197301
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cc2c1
InChIInChI=1S/C25H21N3O6/c1-2-32-22-11-12-23-19(13-22)14-24(34-23)25(29)27-26-15-17-5-9-21(10-6-17)33-16-18-3-7-20(8-4-18)28(30)31/h3-15H,2,16H2,1H3,(H,27,29)/b26-15+
InChIKeyZHIQAASUBXBIDJ-CVKSISIWSA-N
XLogP5.08
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
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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Related Compounds

5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193252
4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126195933
5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193933
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193647
5-ethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126192788
N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194199
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
5-ethoxy-N-[(E)-(4-phenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193263
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024958
5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193245

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126197301) is 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)cc2c1.
What is the InChIKey of 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is ZHIQAASUBXBIDJ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-32-22-11-12-23-19(13-22)14-24(34-23)25(29)27-26-15-17-5-9-21(10-6-17)33-16-18-3-7-20(8-4-18)28(30)31/h3-15H,2,16H2,1H3,(H,27,29)/b26-15+.
What are the key properties of 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126197301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).