[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C26H21ClN4O6 — CID 126225272

IUPAC[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H21ClN4O6/c1-2-24(32)29-21-10-7-18(8-11-21)26(34)30-28-16-19-15-20(27)9-12-23(19)37-25(33)13-6-17-4-3-5-22(14-17)31(35)36/h3-16H,2H2,1H3,(H,29,32)(H,30,34)/b13-6+,28-16+
InChIKeyMXRCVKMJUIZQNE-AZXJJGQMSA-N
MW520.93 g/mol
LogP4.98
Rot. Bonds9

About [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126225272) has the molecular formula C26H21ClN4O6 and a molecular weight of 520.93 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126225272
Molecular FormulaC26H21ClN4O6
Molecular Weight520.93 g/mol
Exact Mass520.11
IUPAC Name[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H21ClN4O6/c1-2-24(32)29-21-10-7-18(8-11-21)26(34)30-28-16-19-15-20(27)9-12-23(19)37-25(33)13-6-17-4-3-5-22(14-17)31(35)36/h3-16H,2H2,1H3,(H,29,32)(H,30,34)/b13-6+,28-16+
InChIKeyMXRCVKMJUIZQNE-AZXJJGQMSA-N
XLogP4.98
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.93
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126225064
[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126228321
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126224631
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126225272) is [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is MXRCVKMJUIZQNE-AZXJJGQMSA-N. The full InChI is InChI=1S/C26H21ClN4O6/c1-2-24(32)29-21-10-7-18(8-11-21)26(34)30-28-16-19-15-20(27)9-12-23(19)37-25(33)13-6-17-4-3-5-22(14-17)31(35)36/h3-16H,2H2,1H3,(H,29,32)(H,30,34)/b13-6+,28-16+.
What are the key properties of [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 520.93 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).