N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C18H15N3O6 — CID 137138898

IUPACN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc3ccccc3o2)c1O
InChIInChI=1S/C18H15N3O6/c1-2-26-15-9-13(21(24)25)7-12(17(15)22)10-19-20-18(23)16-8-11-5-3-4-6-14(11)27-16/h3-10,22H,2H2,1H3,(H,20,23)/b19-10+
InChIKeyOHDAGHPJOCKPQX-VXLYETTFSA-N
MW369.33 g/mol
LogP3.21
Rot. Bonds6

About N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 137138898) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID137138898
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc3ccccc3o2)c1O
InChIInChI=1S/C18H15N3O6/c1-2-26-15-9-13(21(24)25)7-12(17(15)22)10-19-20-18(23)16-8-11-5-3-4-6-14(11)27-16/h3-10,22H,2H2,1H3,(H,20,23)/b19-10+
InChIKeyOHDAGHPJOCKPQX-VXLYETTFSA-N
XLogP3.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563379
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162400
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1497044
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5418856
N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6026439
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3099708

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 137138898) is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc3ccccc3o2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is OHDAGHPJOCKPQX-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-2-26-15-9-13(21(24)25)7-12(17(15)22)10-19-20-18(23)16-8-11-5-3-4-6-14(11)27-16/h3-10,22H,2H2,1H3,(H,20,23)/b19-10+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 369.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137138898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).