[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C27H27N3O6 — CID 6186263

IUPAC[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C)cc2OC)cc1
InChIInChI=1S/C27H27N3O6/c1-4-15-35-21-12-10-20(11-13-21)27(33)36-23-14-9-19(16-24(23)34-3)17-28-30-26(32)25(31)29-22-8-6-5-7-18(22)2/h5-14,16-17H,4,15H2,1-3H3,(H,29,31)(H,30,32)/b28-17-
InChIKeyFCNCLKRJSKGPIH-QRQIAZFYSA-N
MW489.53 g/mol
LogP4.10
Rot. Bonds9

About [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 6186263) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID6186263
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C)cc2OC)cc1
InChIInChI=1S/C27H27N3O6/c1-4-15-35-21-12-10-20(11-13-21)27(33)36-23-14-9-19(16-24(23)34-3)17-28-30-26(32)25(31)29-22-8-6-5-7-18(22)2/h5-14,16-17H,4,15H2,1-3H3,(H,29,31)(H,30,32)/b28-17-
InChIKeyFCNCLKRJSKGPIH-QRQIAZFYSA-N
XLogP4.10
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.10
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'}

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Related Compounds

[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6034808
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6023227
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 6186263) is [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is FCNCLKRJSKGPIH-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-4-15-35-21-12-10-20(11-13-21)27(33)36-23-14-9-19(16-24(23)34-3)17-28-30-26(32)25(31)29-22-8-6-5-7-18(22)2/h5-14,16-17H,4,15H2,1-3H3,(H,29,31)(H,30,32)/b28-17-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 489.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 6186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).