[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C30H24ClN3O5 — CID 124540113

IUPAC[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H24ClN3O5/c1-2-38-27-18-20(12-17-26(27)39-30(37)22-8-4-3-5-9-22)19-32-34-29(36)24-10-6-7-11-25(24)33-28(35)21-13-15-23(31)16-14-21/h3-19H,2H2,1H3,(H,33,35)(H,34,36)/b32-19-
InChIKeyDNSZVOBDOQBCEP-MZFJOGFUSA-N
MW541.99 g/mol
LogP5.97
Rot. Bonds9

About [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 124540113) has the molecular formula C30H24ClN3O5 and a molecular weight of 541.99 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
PubChem CID124540113
Molecular FormulaC30H24ClN3O5
Molecular Weight541.99 g/mol
Exact Mass541.14
IUPAC Name[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H24ClN3O5/c1-2-38-27-18-20(12-17-26(27)39-30(37)22-8-4-3-5-9-22)19-32-34-29(36)24-10-6-7-11-25(24)33-28(35)21-13-15-23(31)16-14-21/h3-19H,2H2,1H3,(H,33,35)(H,34,36)/b32-19-
InChIKeyDNSZVOBDOQBCEP-MZFJOGFUSA-N
XLogP5.97
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.99
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126010393
[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126002498
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 4225711
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 6036795
[2-ethoxy-4-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6872475
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 124540113) is [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The InChIKey is DNSZVOBDOQBCEP-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H24ClN3O5/c1-2-38-27-18-20(12-17-26(27)39-30(37)22-8-4-3-5-9-22)19-32-34-29(36)24-10-6-7-11-25(24)33-28(35)21-13-15-23(31)16-14-21/h3-19H,2H2,1H3,(H,33,35)(H,34,36)/b32-19-.
What are the key properties of [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 541.99 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 124540113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).