[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C29H22ClN3O4 — CID 126226558

IUPAC[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C29H22ClN3O4/c1-19-9-11-20(12-10-19)27(34)32-25-7-4-6-22(17-25)28(35)33-31-18-23-5-2-3-8-26(23)37-29(36)21-13-15-24(30)16-14-21/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyXWLPIMFFQGWLRU-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.88
Rot. Bonds7

About [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126226558) has the molecular formula C29H22ClN3O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126226558
Molecular FormulaC29H22ClN3O4
Molecular Weight511.97 g/mol
Exact Mass511.13
IUPAC Name[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C29H22ClN3O4/c1-19-9-11-20(12-10-19)27(34)32-25-7-4-6-22(17-25)28(35)33-31-18-23-5-2-3-8-26(23)37-29(36)21-13-15-24(30)16-14-21/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyXWLPIMFFQGWLRU-UHFFFAOYSA-N
XLogP5.88
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126233219
N-[(2-fluorophenyl)methylideneamino]-3-[(4-methylbenzoyl)amino]benzamide
CID 24789427
[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126232666
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126226558) is [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is Cc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is XWLPIMFFQGWLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4/c1-19-9-11-20(12-10-19)27(34)32-25-7-4-6-22(17-25)28(35)33-31-18-23-5-2-3-8-26(23)37-29(36)21-13-15-24(30)16-14-21/h2-18H,1H3,(H,32,34)(H,33,35).
What are the key properties of [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 511.97 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).