[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

C20H22N2O7 — CID 3497744

IUPAC[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOC(=O)NN=Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N2O7/c1-5-28-20(24)22-21-12-13-6-8-15(9-7-13)29-19(23)14-10-16(25-2)18(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,24)
InChIKeyOHRRTOXXVZHENX-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.01
Rot. Bonds8

About [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3497744) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3497744
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOC(=O)NN=Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N2O7/c1-5-28-20(24)22-21-12-13-6-8-15(9-7-13)29-19(23)14-10-16(25-2)18(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,24)
InChIKeyOHRRTOXXVZHENX-UHFFFAOYSA-N
XLogP3.01
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 28628563
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6162958
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1270713
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 4562133
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 71951577
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3568299
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699

Frequently Asked Questions

What is the IUPAC name of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 3497744) is [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is CCOC(=O)NN=Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is OHRRTOXXVZHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-5-28-20(24)22-21-12-13-6-8-15(9-7-13)29-19(23)14-10-16(25-2)18(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,24).
What are the key properties of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3497744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).