[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C23H17N3O5 — CID 6011138

IUPAC[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17N3O5/c27-22(14-11-17-5-2-1-3-6-17)31-21-12-9-18(10-13-21)16-24-25-23(28)19-7-4-8-20(15-19)26(29)30/h1-16H,(H,25,28)/b14-11+,24-16-
InChIKeyYWCSEXJGEWLHEH-VVTYEFPJSA-N
MW415.41 g/mol
LogP3.98
Rot. Bonds7

About [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6011138) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID6011138
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17N3O5/c27-22(14-11-17-5-2-1-3-6-17)31-21-12-9-18(10-13-21)16-24-25-23(28)19-7-4-8-20(15-19)26(29)30/h1-16H,(H,25,28)/b14-11+,24-16-
InChIKeyYWCSEXJGEWLHEH-VVTYEFPJSA-N
XLogP3.98
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872848
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
[4-[[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233462
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 6011138) is [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is YWCSEXJGEWLHEH-VVTYEFPJSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-22(14-11-17-5-2-1-3-6-17)31-21-12-9-18(10-13-21)16-24-25-23(28)19-7-4-8-20(15-19)26(29)30/h1-16H,(H,25,28)/b14-11+,24-16-.
What are the key properties of [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 415.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6011138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).