[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C24H20ClN3O5 — CID 4204309

IUPAC[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C24H20ClN3O5/c1-15-6-5-8-16(12-15)24(31)33-20-9-4-3-7-17(20)14-26-28-23(30)22(29)27-19-13-18(25)10-11-21(19)32-2/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChIKeyBBWJZAFGMLIWMF-UHFFFAOYSA-N
MW465.89 g/mol
LogP3.97
Rot. Bonds6

About [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 4204309) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID4204309
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C24H20ClN3O5/c1-15-6-5-8-16(12-15)24(31)33-20-9-4-3-7-17(20)14-26-28-23(30)22(29)27-19-13-18(25)10-11-21(19)32-2/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChIKeyBBWJZAFGMLIWMF-UHFFFAOYSA-N
XLogP3.97
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-N'-[(2,3-dimethoxyphenyl)methylideneamino]oxamide
CID 4064116
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4165341
[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 19660012
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468
N-(4-chloro-2-methylphenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]oxamide
CID 6058233
N-(4-chloro-2-methylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4284877
N-(5-chloro-2-methoxyphenyl)-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 4520831
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19661790
N'-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5334540
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 3864281

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 4204309) is [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is COc1ccc(Cl)cc1NC(=O)C(=O)NN=Cc1ccccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is BBWJZAFGMLIWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-15-6-5-8-16(12-15)24(31)33-20-9-4-3-7-17(20)14-26-28-23(30)22(29)27-19-13-18(25)10-11-21(19)32-2/h3-14H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 465.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 4204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).