[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate

C26H23Cl2N3O6 — CID 6034808

IUPAC[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OC)cc1
InChIInChI=1S/C26H23Cl2N3O6/c1-3-12-36-19-8-5-17(6-9-19)26(34)37-22-11-4-16(13-23(22)35-2)15-29-31-25(33)24(32)30-21-14-18(27)7-10-20(21)28/h4-11,13-15H,3,12H2,1-2H3,(H,30,32)(H,31,33)/b29-15-
InChIKeyVJKVJTISGYDKHR-FDVSRXAVSA-N
MW544.39 g/mol
LogP5.10
Rot. Bonds9

About [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate

[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate (PubChem CID 6034808) has the molecular formula C26H23Cl2N3O6 and a molecular weight of 544.39 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
PubChem CID6034808
Molecular FormulaC26H23Cl2N3O6
Molecular Weight544.39 g/mol
Exact Mass543.10
IUPAC Name[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OC)cc1
InChIInChI=1S/C26H23Cl2N3O6/c1-3-12-36-19-8-5-17(6-9-19)26(34)37-22-11-4-16(13-23(22)35-2)15-29-31-25(33)24(32)30-21-14-18(27)7-10-20(21)28/h4-11,13-15H,3,12H2,1-2H3,(H,30,32)(H,31,33)/b29-15-
InChIKeyVJKVJTISGYDKHR-FDVSRXAVSA-N
XLogP5.10
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.10
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'}

Analyze [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate with MolForge

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Related Compounds

[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6186263
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933
[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
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4583461
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3457911
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900407
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The IUPAC name of [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate (CID 6034808) is [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3Cl)cc2OC)cc1.
What is the InChIKey of [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The InChIKey is VJKVJTISGYDKHR-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H23Cl2N3O6/c1-3-12-36-19-8-5-17(6-9-19)26(34)37-22-11-4-16(13-23(22)35-2)15-29-31-25(33)24(32)30-21-14-18(27)7-10-20(21)28/h4-11,13-15H,3,12H2,1-2H3,(H,30,32)(H,31,33)/b29-15-.
What are the key properties of [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate has a molecular weight of 544.39 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate is sourced from PubChem (CID 6034808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).