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

C23H16N2O7 — CID 1048703

IUPAC[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16N2O7/c26-22(15-3-7-18-20(9-15)30-12-28-18)25-24-11-14-1-5-17(6-2-14)32-23(27)16-4-8-19-21(10-16)31-13-29-19/h1-11H,12-13H2,(H,25,26)
InChIKeyQAOGGBCFYSSSTH-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.13
Rot. Bonds5

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

[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 1048703) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID1048703
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16N2O7/c26-22(15-3-7-18-20(9-15)30-12-28-18)25-24-11-14-1-5-17(6-2-14)32-23(27)16-4-8-19-21(10-16)31-13-29-19/h1-11H,12-13H2,(H,25,26)
InChIKeyQAOGGBCFYSSSTH-UHFFFAOYSA-N
XLogP3.13
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.13
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] 3-methylbenzoate
CID 3379561
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5497419
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 1048703) is [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is QAOGGBCFYSSSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O7/c26-22(15-3-7-18-20(9-15)30-12-28-18)25-24-11-14-1-5-17(6-2-14)32-23(27)16-4-8-19-21(10-16)31-13-29-19/h1-11H,12-13H2,(H,25,26).
What are the key properties of [4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 432.39 g/mol, XLogP of 3.13, 5 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] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1048703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).