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

C24H20N2O7 — CID 4276928

IUPAC[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc4c(c3)OCO4)cc2)cc1OC
InChIInChI=1S/C24H20N2O7/c1-29-19-9-6-17(12-21(19)30-2)24(28)33-18-7-3-15(4-8-18)13-25-26-23(27)16-5-10-20-22(11-16)32-14-31-20/h3-13H,14H2,1-2H3,(H,26,27)
InChIKeyOLITWJWWJFRDIK-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.42
Rot. Bonds7

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

[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 4276928) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID4276928
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc4c(c3)OCO4)cc2)cc1OC
InChIInChI=1S/C24H20N2O7/c1-29-19-9-6-17(12-21(19)30-2)24(28)33-18-7-3-15(4-8-18)13-25-26-23(27)16-5-10-20-22(11-16)32-14-31-20/h3-13H,14H2,1-2H3,(H,26,27)
InChIKeyOLITWJWWJFRDIK-UHFFFAOYSA-N
XLogP3.42
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.42
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-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6873437

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 4276928) is [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc4c(c3)OCO4)cc2)cc1OC.
What is the InChIKey of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is OLITWJWWJFRDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c1-29-19-9-6-17(12-21(19)30-2)24(28)33-18-7-3-15(4-8-18)13-25-26-23(27)16-5-10-20-22(11-16)32-14-31-20/h3-13H,14H2,1-2H3,(H,26,27).
What are the key properties of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 448.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4276928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).