[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate

C25H20Br2N2O8 — CID 4566974

IUPAC[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C25H20Br2N2O8/c1-32-20-8-14(9-21(33-2)23(20)34-3)25(31)37-22-15(6-16(26)10-17(22)27)11-28-29-24(30)13-4-5-18-19(7-13)36-12-35-18/h4-11H,12H2,1-3H3,(H,29,30)
InChIKeyVHOHQUGZKOLQST-UHFFFAOYSA-N
MW636.25 g/mol
LogP4.95
Rot. Bonds8

About [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate

[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate (PubChem CID 4566974) has the molecular formula C25H20Br2N2O8 and a molecular weight of 636.25 g/mol. Its IUPAC name is [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
PubChem CID4566974
Molecular FormulaC25H20Br2N2O8
Molecular Weight636.25 g/mol
Exact Mass633.96
IUPAC Name[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C25H20Br2N2O8/c1-32-20-8-14(9-21(33-2)23(20)34-3)25(31)37-22-15(6-16(26)10-17(22)27)11-28-29-24(30)13-4-5-18-19(7-13)36-12-35-18/h4-11H,12H2,1-3H3,(H,29,30)
InChIKeyVHOHQUGZKOLQST-UHFFFAOYSA-N
XLogP4.95
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.25
LogP ≤ 54.95
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

[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6078387
[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143780
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 2833211
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 94839824
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3946047
[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126414028
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011
[2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3097823

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate (CID 4566974) is [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is VHOHQUGZKOLQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2N2O8/c1-32-20-8-14(9-21(33-2)23(20)34-3)25(31)37-22-15(6-16(26)10-17(22)27)11-28-29-24(30)13-4-5-18-19(7-13)36-12-35-18/h4-11H,12H2,1-3H3,(H,29,30).
What are the key properties of [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate?
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 636.25 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 4566974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).