[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

C25H22N2O8 — CID 3099709

IUPAC[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc(C=NNC(=O)c3ccc4c(c3)OCO4)c2)cc(OC)c1OC
InChIInChI=1S/C25H22N2O8/c1-30-21-11-17(12-22(31-2)23(21)32-3)25(29)35-18-6-4-5-15(9-18)13-26-27-24(28)16-7-8-19-20(10-16)34-14-33-19/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyWECYZNXORZPUIW-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.42
Rot. Bonds8

About [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3099709) has the molecular formula C25H22N2O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3099709
Molecular FormulaC25H22N2O8
Molecular Weight478.46 g/mol
Exact Mass478.14
IUPAC Name[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc(C=NNC(=O)c3ccc4c(c3)OCO4)c2)cc(OC)c1OC
InChIInChI=1S/C25H22N2O8/c1-30-21-11-17(12-22(31-2)23(21)32-3)25(29)35-18-6-4-5-15(9-18)13-26-27-24(28)16-7-8-19-20(10-16)34-14-33-19/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyWECYZNXORZPUIW-UHFFFAOYSA-N
XLogP3.42
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
CID 4566974
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3568298
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211

Frequently Asked Questions

What is the IUPAC name of [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 3099709) is [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc(C=NNC(=O)c3ccc4c(c3)OCO4)c2)cc(OC)c1OC.
What is the InChIKey of [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is WECYZNXORZPUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8/c1-30-21-11-17(12-22(31-2)23(21)32-3)25(29)35-18-6-4-5-15(9-18)13-26-27-24(28)16-7-8-19-20(10-16)34-14-33-19/h4-13H,14H2,1-3H3,(H,27,28).
What are the key properties of [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 478.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3099709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).