[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C29H22N4O6 — CID 126228407

IUPAC[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C29H22N4O6/c1-19-9-11-21(12-10-19)29(36)39-26-8-3-2-5-23(26)18-30-32-28(35)22-6-4-7-24(17-22)31-27(34)20-13-15-25(16-14-20)33(37)38/h2-18H,1H3,(H,31,34)(H,32,35)
InChIKeyBCBDCPKCTKPVSF-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.14
Rot. Bonds8

About [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126228407) has the molecular formula C29H22N4O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID126228407
Molecular FormulaC29H22N4O6
Molecular Weight522.52 g/mol
Exact Mass522.15
IUPAC Name[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C29H22N4O6/c1-19-9-11-21(12-10-19)29(36)39-26-8-3-2-5-23(26)18-30-32-28(35)22-6-4-7-24(17-22)31-27(34)20-13-15-25(16-14-20)33(37)38/h2-18H,1H3,(H,31,34)(H,32,35)
InChIKeyBCBDCPKCTKPVSF-UHFFFAOYSA-N
XLogP5.14
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.14
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-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126230952
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126228407) is [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is BCBDCPKCTKPVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O6/c1-19-9-11-21(12-10-19)29(36)39-26-8-3-2-5-23(26)18-30-32-28(35)22-6-4-7-24(17-22)31-27(34)20-13-15-25(16-14-20)33(37)38/h2-18H,1H3,(H,31,34)(H,32,35).
What are the key properties of [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 522.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126228407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).