[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C23H18ClN3O4 — CID 6283934

IUPAC[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3Cl)cc2)c1
InChIInChI=1S/C23H18ClN3O4/c1-15-5-4-6-17(13-15)23(30)31-18-11-9-16(10-12-18)14-25-27-22(29)21(28)26-20-8-3-2-7-19(20)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14-
InChIKeyOJMXIBPPQSFASH-QFEZKATASA-N
MW435.87 g/mol
LogP3.96
Rot. Bonds5

About [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 6283934) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID6283934
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3Cl)cc2)c1
InChIInChI=1S/C23H18ClN3O4/c1-15-5-4-6-17(13-15)23(30)31-18-11-9-16(10-12-18)14-25-27-22(29)21(28)26-20-8-3-2-7-19(20)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14-
InChIKeyOJMXIBPPQSFASH-QFEZKATASA-N
XLogP3.96
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6074338
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3841025
[4-[[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 4988124

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 6283934) is [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3Cl)cc2)c1.
What is the InChIKey of [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is OJMXIBPPQSFASH-QFEZKATASA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-15-5-4-6-17(13-15)23(30)31-18-11-9-16(10-12-18)14-25-27-22(29)21(28)26-20-8-3-2-7-19(20)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14-.
What are the key properties of [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 435.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6283934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).