[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate

C24H19BrN2O6 — CID 39451112

IUPAC[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
SMILESCCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O6/c1-2-30-21-11-15(3-9-20(21)33-24(29)16-4-7-18(25)8-5-16)13-26-27-23(28)17-6-10-19-22(12-17)32-14-31-19/h3-13H,2,14H2,1H3,(H,27,28)/b26-13+
InChIKeyGTHAQIKMYGBBGF-LGJNPRDNSA-N
MW511.33 g/mol
LogP4.56
Rot. Bonds7

About [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate

[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate (PubChem CID 39451112) has the molecular formula C24H19BrN2O6 and a molecular weight of 511.33 g/mol. Its IUPAC name is [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
PubChem CID39451112
Molecular FormulaC24H19BrN2O6
Molecular Weight511.33 g/mol
Exact Mass510.04
IUPAC Name[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
SMILESCCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O6/c1-2-30-21-11-15(3-9-20(21)33-24(29)16-4-7-18(25)8-5-16)13-26-27-23(28)17-6-10-19-22(12-17)32-14-31-19/h3-13H,2,14H2,1H3,(H,27,28)/b26-13+
InChIKeyGTHAQIKMYGBBGF-LGJNPRDNSA-N
XLogP4.56
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 54.56
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-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6300880
[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126223917
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 21379889
[4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 5204405
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3730694
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate (CID 39451112) is [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate is CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The InChIKey is GTHAQIKMYGBBGF-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H19BrN2O6/c1-2-30-21-11-15(3-9-20(21)33-24(29)16-4-7-18(25)8-5-16)13-26-27-23(28)17-6-10-19-22(12-17)32-14-31-19/h3-13H,2,14H2,1H3,(H,27,28)/b26-13+.
What are the key properties of [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate?
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate has a molecular weight of 511.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 39451112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).