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

C29H21Cl2N3O4 — CID 126233219

IUPAC[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C29H21Cl2N3O4/c1-18-6-4-8-19(14-18)27(35)33-23-10-5-9-20(15-23)28(36)34-32-17-21-7-2-3-11-26(21)38-29(37)24-13-12-22(30)16-25(24)31/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeyWZUBPTHWPCXUKZ-UHFFFAOYSA-N
MW546.41 g/mol
LogP6.54
Rot. Bonds7

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

[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126233219) has the molecular formula C29H21Cl2N3O4 and a molecular weight of 546.41 g/mol. Its IUPAC name is [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126233219
Molecular FormulaC29H21Cl2N3O4
Molecular Weight546.41 g/mol
Exact Mass545.09
IUPAC Name[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C29H21Cl2N3O4/c1-18-6-4-8-19(14-18)27(35)33-23-10-5-9-20(15-23)28(36)34-32-17-21-7-2-3-11-26(21)38-29(37)24-13-12-22(30)16-25(24)31/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeyWZUBPTHWPCXUKZ-UHFFFAOYSA-N
XLogP6.54
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 56.54
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-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126021266
[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126232666
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126230952
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126228069
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126228656
N-[3-[[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136774361
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[2-[(3-methylphenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 4152133
[2-[(Z)-[[2-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003145

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126233219) is [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c2)c1.
What is the InChIKey of [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is WZUBPTHWPCXUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O4/c1-18-6-4-8-19(14-18)27(35)33-23-10-5-9-20(15-23)28(36)34-32-17-21-7-2-3-11-26(21)38-29(37)24-13-12-22(30)16-25(24)31/h2-17H,1H3,(H,33,35)(H,34,36).
What are the key properties of [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 546.41 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126233219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).