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

C27H26ClN3O6 — CID 5198499

IUPAC[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C27H26ClN3O6/c1-3-4-15-36-22-12-6-19(7-13-22)27(34)37-23-14-5-18(16-24(23)35-2)17-29-31-26(33)25(32)30-21-10-8-20(28)9-11-21/h5-14,16-17H,3-4,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyNJXNGENSZSLZIP-UHFFFAOYSA-N
MW523.97 g/mol
LogP4.84
Rot. Bonds10

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

[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (PubChem CID 5198499) has the molecular formula C27H26ClN3O6 and a molecular weight of 523.97 g/mol. Its IUPAC name is [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
PubChem CID5198499
Molecular FormulaC27H26ClN3O6
Molecular Weight523.97 g/mol
Exact Mass523.15
IUPAC Name[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C27H26ClN3O6/c1-3-4-15-36-22-12-6-19(7-13-22)27(34)37-23-14-5-18(16-24(23)35-2)17-29-31-26(33)25(32)30-21-10-8-20(28)9-11-21/h5-14,16-17H,3-4,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyNJXNGENSZSLZIP-UHFFFAOYSA-N
XLogP4.84
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6034808
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3265093
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3555400

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate (CID 5198499) is [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)cc1.
What is the InChIKey of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The InChIKey is NJXNGENSZSLZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6/c1-3-4-15-36-22-12-6-19(7-13-22)27(34)37-23-14-5-18(16-24(23)35-2)17-29-31-26(33)25(32)30-21-10-8-20(28)9-11-21/h5-14,16-17H,3-4,15H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate?
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate has a molecular weight of 523.97 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate is sourced from PubChem (CID 5198499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).