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

C31H30Cl2N4O6 — CID 3528180

IUPAC[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H30Cl2N4O6/c1-2-42-27-16-19(12-15-26(27)43-31(41)22-14-13-20(32)17-24(22)33)18-34-37-30(40)29(39)36-25-11-7-6-10-23(25)28(38)35-21-8-4-3-5-9-21/h6-7,10-18,21H,2-5,8-9H2,1H3,(H,35,38)(H,36,39)(H,37,40)
InChIKeyNUAUPGQQEJGLBB-UHFFFAOYSA-N
MW625.51 g/mol
LogP5.76
Rot. Bonds9

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

[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 3528180) has the molecular formula C31H30Cl2N4O6 and a molecular weight of 625.51 g/mol. Its IUPAC name is [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
PubChem CID3528180
Molecular FormulaC31H30Cl2N4O6
Molecular Weight625.51 g/mol
Exact Mass624.15
IUPAC Name[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H30Cl2N4O6/c1-2-42-27-16-19(12-15-26(27)43-31(41)22-14-13-20(32)17-24(22)33)18-34-37-30(40)29(39)36-25-11-7-6-10-23(25)28(38)35-21-8-4-3-5-9-21/h6-7,10-18,21H,2-5,8-9H2,1H3,(H,35,38)(H,36,39)(H,37,40)
InChIKeyNUAUPGQQEJGLBB-UHFFFAOYSA-N
XLogP5.76
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 55.76
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] 4-chlorobenzoate
CID 4225711
[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4057030
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[2-ethoxy-4-[(Z)-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126008229
[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3697888
N'-[(4-chlorophenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 3571504
[2-ethoxy-4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060422
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (CID 3528180) is [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is CCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is NUAUPGQQEJGLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O6/c1-2-42-27-16-19(12-15-26(27)43-31(41)22-14-13-20(32)17-24(22)33)18-34-37-30(40)29(39)36-25-11-7-6-10-23(25)28(38)35-21-8-4-3-5-9-21/h6-7,10-18,21H,2-5,8-9H2,1H3,(H,35,38)(H,36,39)(H,37,40).
What are the key properties of [4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 625.51 g/mol, XLogP of 5.76, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 3528180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).