[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

C25H19F3N4O6 — CID 126227894

IUPAC[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H19F3N4O6/c1-2-21(33)30-19-11-9-15(10-12-19)23(34)31-29-14-17-6-4-8-20(32(36)37)22(17)38-24(35)16-5-3-7-18(13-16)25(26,27)28/h3-14H,2H2,1H3,(H,30,33)(H,31,34)/b29-14+
InChIKeyAALOUBSHBPKLCN-IPPBACCNSA-N
MW528.44 g/mol
LogP4.95
Rot. Bonds8

About [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126227894) has the molecular formula C25H19F3N4O6 and a molecular weight of 528.44 g/mol. Its IUPAC name is [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
PubChem CID126227894
Molecular FormulaC25H19F3N4O6
Molecular Weight528.44 g/mol
Exact Mass528.13
IUPAC Name[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H19F3N4O6/c1-2-21(33)30-19-11-9-15(10-12-19)23(34)31-29-14-17-6-4-8-20(32(36)37)22(17)38-24(35)16-5-3-7-18(13-16)25(26,27)28/h3-14H,2H2,1H3,(H,30,33)(H,31,34)/b29-14+
InChIKeyAALOUBSHBPKLCN-IPPBACCNSA-N
XLogP4.95
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126230447
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
N-[(2,3-dimethoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4981059
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126227894) is [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is CCC(=O)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is AALOUBSHBPKLCN-IPPBACCNSA-N. The full InChI is InChI=1S/C25H19F3N4O6/c1-2-21(33)30-19-11-9-15(10-12-19)23(34)31-29-14-17-6-4-8-20(32(36)37)22(17)38-24(35)16-5-3-7-18(13-16)25(26,27)28/h3-14H,2H2,1H3,(H,30,33)(H,31,34)/b29-14+.
What are the key properties of [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 528.44 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126227894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).