[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

C31H31ClN4O6 — CID 4225711

IUPAC[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4O6/c1-2-41-27-18-20(12-17-26(27)42-31(40)21-13-15-22(32)16-14-21)19-33-36-30(39)29(38)35-25-11-7-6-10-24(25)28(37)34-23-8-4-3-5-9-23/h6-7,10-19,23H,2-5,8-9H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyZHSNRJHZYNOWNE-UHFFFAOYSA-N
MW591.06 g/mol
LogP5.11
Rot. Bonds9

About [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 4225711) has the molecular formula C31H31ClN4O6 and a molecular weight of 591.06 g/mol. Its IUPAC name is [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
PubChem CID4225711
Molecular FormulaC31H31ClN4O6
Molecular Weight591.06 g/mol
Exact Mass590.19
IUPAC Name[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4O6/c1-2-41-27-18-20(12-17-26(27)42-31(40)21-13-15-22(32)16-14-21)19-33-36-30(39)29(38)35-25-11-7-6-10-24(25)28(37)34-23-8-4-3-5-9-23/h6-7,10-19,23H,2-5,8-9H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyZHSNRJHZYNOWNE-UHFFFAOYSA-N
XLogP5.11
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3528180
N'-[(4-chlorophenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 3571504
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
[1-[(E)-[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054830
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4057030
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5211946
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
N'-[(Z)-(4-butoxyphenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 6009307

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (CID 4225711) is [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is CCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
The InChIKey is ZHSNRJHZYNOWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O6/c1-2-41-27-18-20(12-17-26(27)42-31(40)21-13-15-22(32)16-14-21)19-33-36-30(39)29(38)35-25-11-7-6-10-24(25)28(37)34-23-8-4-3-5-9-23/h6-7,10-19,23H,2-5,8-9H2,1H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 591.06 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 4225711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).