[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate

C30H21ClN4O6 — CID 126230030

IUPAC[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H21ClN4O6/c31-24-11-7-21(8-12-24)29(37)33-25-13-9-22(10-14-25)30(38)34-32-19-23-18-26(35(39)40)15-16-27(23)41-28(36)17-6-20-4-2-1-3-5-20/h1-19H,(H,33,37)(H,34,38)/b17-6+,32-19+
InChIKeyITRCAUNCGWLIMJ-IQRALLOGSA-N
MW568.97 g/mol
LogP5.88
Rot. Bonds9

About [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126230030) has the molecular formula C30H21ClN4O6 and a molecular weight of 568.97 g/mol. Its IUPAC name is [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
PubChem CID126230030
Molecular FormulaC30H21ClN4O6
Molecular Weight568.97 g/mol
Exact Mass568.11
IUPAC Name[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H21ClN4O6/c31-24-11-7-21(8-12-24)29(37)33-25-13-9-22(10-14-25)30(38)34-32-19-23-18-26(35(39)40)15-16-27(23)41-28(36)17-6-20-4-2-1-3-5-20/h1-19H,(H,33,37)(H,34,38)/b17-6+,32-19+
InChIKeyITRCAUNCGWLIMJ-IQRALLOGSA-N
XLogP5.88
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 55.88
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

[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
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126225272
[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126228321
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232415
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate (CID 126230030) is [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ITRCAUNCGWLIMJ-IQRALLOGSA-N. The full InChI is InChI=1S/C30H21ClN4O6/c31-24-11-7-21(8-12-24)29(37)33-25-13-9-22(10-14-25)30(38)34-32-19-23-18-26(35(39)40)15-16-27(23)41-28(36)17-6-20-4-2-1-3-5-20/h1-19H,(H,33,37)(H,34,38)/b17-6+,32-19+.
What are the key properties of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate?
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 568.97 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126230030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).