ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate

C25H27ClN4O6 — CID 20845325

IUPACethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate
SMILESCCOC(=O)CC(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(/Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H27ClN4O6/c1-2-36-24(31)14-20(16-27-28-22-13-12-21(29(32)33)15-23(22)30(34)35)25(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-13,15-17,28H,2-7,14H2,1H3/b25-20-,27-16-
InChIKeyOWIQJTFWKBNZAE-WSVHJMTISA-N
MW514.97 g/mol
LogP6.55
Rot. Bonds10

About ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate

ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate (PubChem CID 20845325) has the molecular formula C25H27ClN4O6 and a molecular weight of 514.97 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate
PubChem CID20845325
Molecular FormulaC25H27ClN4O6
Molecular Weight514.97 g/mol
Exact Mass514.16
IUPAC Nameethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate
SMILESCCOC(=O)CC(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(/Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H27ClN4O6/c1-2-36-24(31)14-20(16-27-28-22-13-12-21(29(32)33)15-23(22)30(34)35)25(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-13,15-17,28H,2-7,14H2,1H3/b25-20-,27-16-
InChIKeyOWIQJTFWKBNZAE-WSVHJMTISA-N
XLogP6.55
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate with MolForge

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Related Compounds

4-cyclohexyl-N-(2,4-dinitrophenyl)benzamide
CID 44665405
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
CID 3312139
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
2-[[2-[(2,4-dinitrophenyl)hydrazinylidene]acetyl]amino]acetic acid
CID 71424197
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate?
The IUPAC name of ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate (CID 20845325) is ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate?
The canonical SMILES for ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate is CCOC(=O)CC(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(/Cl)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate?
The InChIKey is OWIQJTFWKBNZAE-WSVHJMTISA-N. The full InChI is InChI=1S/C25H27ClN4O6/c1-2-36-24(31)14-20(16-27-28-22-13-12-21(29(32)33)15-23(22)30(34)35)25(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-13,15-17,28H,2-7,14H2,1H3/b25-20-,27-16-.
What are the key properties of ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate?
ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate has a molecular weight of 514.97 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-chloro-4-(4-cyclohexylphenyl)-3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]but-3-enoate is sourced from PubChem (CID 20845325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).