N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C23H18N4O6 — CID 136892753

IUPACN-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C\c1cc(O)c(O)cc1[N+](=O)[O-])/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O6/c28-20-12-17(19(27(32)33)13-21(20)29)14-24-26-23(31)18(11-15-7-3-1-4-8-15)25-22(30)16-9-5-2-6-10-16/h1-14,28-29H,(H,25,30)(H,26,31)/b18-11+,24-14-
InChIKeyLJNVEVBCWQACGL-KWCODBJMSA-N
MW446.42 g/mol
LogP2.93
Rot. Bonds7

About N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 136892753) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID136892753
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC NameN-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C\c1cc(O)c(O)cc1[N+](=O)[O-])/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O6/c28-20-12-17(19(27(32)33)13-21(20)29)14-24-26-23(31)18(11-15-7-3-1-4-8-15)25-22(30)16-9-5-2-6-10-16/h1-14,28-29H,(H,25,30)(H,26,31)/b18-11+,24-14-
InChIKeyLJNVEVBCWQACGL-KWCODBJMSA-N
XLogP2.93
TPSA154.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135822304
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[(Z)-3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135479837
N-[(E)-3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137195479
N-[(Z)-3-[(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135915933
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 7000627
N-[4-methyl-1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2861766
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 136892753) is N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(N/N=C\c1cc(O)c(O)cc1[N+](=O)[O-])/C(=C\c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is LJNVEVBCWQACGL-KWCODBJMSA-N. The full InChI is InChI=1S/C23H18N4O6/c28-20-12-17(19(27(32)33)13-21(20)29)14-24-26-23(31)18(11-15-7-3-1-4-8-15)25-22(30)16-9-5-2-6-10-16/h1-14,28-29H,(H,25,30)(H,26,31)/b18-11+,24-14-.
What are the key properties of N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 446.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 136892753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).