(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide

C17H15N3O5 — CID 135617979

IUPAC(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
SMILESCOc1cc(/C=N/NC(=O)/C=C/c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N3O5/c1-25-15-10-13(9-14(17(15)22)20(23)24)11-18-19-16(21)8-7-12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,21)/b8-7+,18-11+
InChIKeyOUZJTHPFWSWGQD-DHELDDLOSA-N
MW341.32 g/mol
LogP2.47
Rot. Bonds6

About (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide

(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide (PubChem CID 135617979) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
PubChem CID135617979
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
SMILESCOc1cc(/C=N/NC(=O)/C=C/c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N3O5/c1-25-15-10-13(9-14(17(15)22)20(23)24)11-18-19-16(21)8-7-12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,21)/b8-7+,18-11+
InChIKeyOUZJTHPFWSWGQD-DHELDDLOSA-N
XLogP2.47
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(E)-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]prop-2-enamide
CID 19166546
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide (CID 135617979) is (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide is COc1cc(/C=N/NC(=O)/C=C/c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
The InChIKey is OUZJTHPFWSWGQD-DHELDDLOSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-25-15-10-13(9-14(17(15)22)20(23)24)11-18-19-16(21)8-7-12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,21)/b8-7+,18-11+.
What are the key properties of (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide has a molecular weight of 341.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide is sourced from PubChem (CID 135617979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).