[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate

C30H21Br2N3O7 — CID 126228152

IUPAC[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C30H21Br2N3O7/c1-39-23-8-5-17(6-9-23)30(38)42-27-20(11-21(31)14-24(27)32)15-33-35-29(37)18-3-2-4-22(12-18)34-28(36)19-7-10-25-26(13-19)41-16-40-25/h2-15H,16H2,1H3,(H,34,36)(H,35,37)
InChIKeyBVXMNHRQSCBJRE-UHFFFAOYSA-N
MW695.32 g/mol
LogP6.18
Rot. Bonds8

About [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate

[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate (PubChem CID 126228152) has the molecular formula C30H21Br2N3O7 and a molecular weight of 695.32 g/mol. Its IUPAC name is [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
PubChem CID126228152
Molecular FormulaC30H21Br2N3O7
Molecular Weight695.32 g/mol
Exact Mass692.97
IUPAC Name[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C30H21Br2N3O7/c1-39-23-8-5-17(6-9-23)30(38)42-27-20(11-21(31)14-24(27)32)15-33-35-29(37)18-3-2-4-22(12-18)34-28(36)19-7-10-25-26(13-19)41-16-40-25/h2-15H,16H2,1H3,(H,34,36)(H,35,37)
InChIKeyBVXMNHRQSCBJRE-UHFFFAOYSA-N
XLogP6.18
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.32
LogP ≤ 56.18
H-Bond Donors ≤ 52
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

[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
CID 4566974
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126225246
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 2833211
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate?
The IUPAC name of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate (CID 126228152) is [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate?
The InChIKey is BVXMNHRQSCBJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Br2N3O7/c1-39-23-8-5-17(6-9-23)30(38)42-27-20(11-21(31)14-24(27)32)15-33-35-29(37)18-3-2-4-22(12-18)34-28(36)19-7-10-25-26(13-19)41-16-40-25/h2-15H,16H2,1H3,(H,34,36)(H,35,37).
What are the key properties of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate?
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate has a molecular weight of 695.32 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate is sourced from PubChem (CID 126228152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).