[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate

C23H16Cl2N2O6 — CID 6002211

IUPAC[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O6/c1-30-20-8-13(2-6-19(20)33-23(29)15-3-5-16(24)17(25)9-15)11-26-27-22(28)14-4-7-18-21(10-14)32-12-31-18/h2-11H,12H2,1H3,(H,27,28)/b26-11-
InChIKeyWNANLBWHKAVCIK-RAWMCFOBSA-N
MW487.30 g/mol
LogP4.71
Rot. Bonds6

About [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate

[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate (PubChem CID 6002211) has the molecular formula C23H16Cl2N2O6 and a molecular weight of 487.30 g/mol. Its IUPAC name is [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
PubChem CID6002211
Molecular FormulaC23H16Cl2N2O6
Molecular Weight487.30 g/mol
Exact Mass486.04
IUPAC Name[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O6/c1-30-20-8-13(2-6-19(20)33-23(29)15-3-5-16(24)17(25)9-15)11-26-27-22(28)14-4-7-18-21(10-14)32-12-31-18/h2-11H,12H2,1H3,(H,27,28)/b26-11-
InChIKeyWNANLBWHKAVCIK-RAWMCFOBSA-N
XLogP4.71
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3967921
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 1377649
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 905733
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 3543580
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5151855

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
The IUPAC name of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate (CID 6002211) is [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate is COc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
The InChIKey is WNANLBWHKAVCIK-RAWMCFOBSA-N. The full InChI is InChI=1S/C23H16Cl2N2O6/c1-30-20-8-13(2-6-19(20)33-23(29)15-3-5-16(24)17(25)9-15)11-26-27-22(28)14-4-7-18-21(10-14)32-12-31-18/h2-11H,12H2,1H3,(H,27,28)/b26-11-.
What are the key properties of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate has a molecular weight of 487.30 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 6002211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).