[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate

C24H20ClN3O6 — CID 4143597

IUPAC[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3Cl)cc2OC)c1
InChIInChI=1S/C24H20ClN3O6/c1-32-17-7-5-6-16(13-17)24(31)34-20-11-10-15(12-21(20)33-2)14-26-28-23(30)22(29)27-19-9-4-3-8-18(19)25/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChIKeyVHFHQOZGEGLXHJ-UHFFFAOYSA-N
MW481.89 g/mol
LogP3.67
Rot. Bonds7

About [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate

[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (PubChem CID 4143597) has the molecular formula C24H20ClN3O6 and a molecular weight of 481.89 g/mol. Its IUPAC name is [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
PubChem CID4143597
Molecular FormulaC24H20ClN3O6
Molecular Weight481.89 g/mol
Exact Mass481.10
IUPAC Name[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3Cl)cc2OC)c1
InChIInChI=1S/C24H20ClN3O6/c1-32-17-7-5-6-16(13-17)24(31)34-20-11-10-15(12-21(20)33-2)14-26-28-23(30)22(29)27-19-9-4-3-8-18(19)25/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChIKeyVHFHQOZGEGLXHJ-UHFFFAOYSA-N
XLogP3.67
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
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

[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4694693
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 5236597
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (CID 4143597) is [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3Cl)cc2OC)c1.
What is the InChIKey of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The InChIKey is VHFHQOZGEGLXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6/c1-32-17-7-5-6-16(13-17)24(31)34-20-11-10-15(12-21(20)33-2)14-26-28-23(30)22(29)27-19-9-4-3-8-18(19)25/h3-14H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate has a molecular weight of 481.89 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 4143597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).