N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

C21H19N3O6 — CID 136694418

IUPACN-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(OCC)c1O
InChIInChI=1S/C21H19N3O6/c1-3-5-14-8-13(9-18(20(14)25)29-4-2)12-22-23-21(26)19-11-15-10-16(24(27)28)6-7-17(15)30-19/h3,6-12,25H,1,4-5H2,2H3,(H,23,26)/b22-12-
InChIKeyRCEUAYGNELHATM-UUYOSTAYSA-N
MW409.40 g/mol
LogP3.94
Rot. Bonds8

About N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 136694418) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID136694418
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(OCC)c1O
InChIInChI=1S/C21H19N3O6/c1-3-5-14-8-13(9-18(20(14)25)29-4-2)12-22-23-21(26)19-11-15-10-16(24(27)28)6-7-17(15)30-19/h3,6-12,25H,1,4-5H2,2H3,(H,23,26)/b22-12-
InChIKeyRCEUAYGNELHATM-UUYOSTAYSA-N
XLogP3.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 135708636
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193778
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6108133
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126197301
5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193252
5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193933
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 136694418) is N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(OCC)c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is RCEUAYGNELHATM-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-3-5-14-8-13(9-18(20(14)25)29-4-2)12-22-23-21(26)19-11-15-10-16(24(27)28)6-7-17(15)30-19/h3,6-12,25H,1,4-5H2,2H3,(H,23,26)/b22-12-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 136694418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).