[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H26Cl2N4O5 — CID 4057030

IUPAC[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C29H26Cl2N4O5/c30-19-13-14-22(24(31)16-19)29(39)40-21-10-6-7-18(15-21)17-32-35-28(38)27(37)34-25-12-5-4-11-23(25)26(36)33-20-8-2-1-3-9-20/h4-7,10-17,20H,1-3,8-9H2,(H,33,36)(H,34,37)(H,35,38)
InChIKeyNAGTUZMXBLXEGB-UHFFFAOYSA-N
MW581.46 g/mol
LogP5.36
Rot. Bonds7

About [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4057030) has the molecular formula C29H26Cl2N4O5 and a molecular weight of 581.46 g/mol. Its IUPAC name is [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID4057030
Molecular FormulaC29H26Cl2N4O5
Molecular Weight581.46 g/mol
Exact Mass580.13
IUPAC Name[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C29H26Cl2N4O5/c30-19-13-14-22(24(31)16-19)29(39)40-21-10-6-7-18(15-21)17-32-35-28(38)27(37)34-25-12-5-4-11-23(25)26(36)33-20-8-2-1-3-9-20/h4-7,10-17,20H,1-3,8-9H2,(H,33,36)(H,34,37)(H,35,38)
InChIKeyNAGTUZMXBLXEGB-UHFFFAOYSA-N
XLogP5.36
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.46
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate with MolForge

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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-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5211946
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 4225711
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3456548
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 5076013
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19661790
N'-[(Z)-(4-butoxyphenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 6009307
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6164888
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 4057030) is [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is NAGTUZMXBLXEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O5/c30-19-13-14-22(24(31)16-19)29(39)40-21-10-6-7-18(15-21)17-32-35-28(38)27(37)34-25-12-5-4-11-23(25)26(36)33-20-8-2-1-3-9-20/h4-7,10-17,20H,1-3,8-9H2,(H,33,36)(H,34,37)(H,35,38).
What are the key properties of [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 581.46 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4057030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).