[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C29H21N3O6 — CID 126225246

IUPAC[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccccc1)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H21N3O6/c33-27(21-13-14-25-26(16-21)37-18-36-25)31-23-11-6-10-20(15-23)28(34)32-30-17-22-9-4-5-12-24(22)38-29(35)19-7-2-1-3-8-19/h1-17H,18H2,(H,31,33)(H,32,34)
InChIKeyMSEHBNNXZGOOSY-UHFFFAOYSA-N
MW507.50 g/mol
LogP4.65
Rot. Bonds7

About [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126225246) has the molecular formula C29H21N3O6 and a molecular weight of 507.50 g/mol. Its IUPAC name is [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126225246
Molecular FormulaC29H21N3O6
Molecular Weight507.50 g/mol
Exact Mass507.14
IUPAC Name[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccccc1)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H21N3O6/c33-27(21-13-14-25-26(16-21)37-18-36-25)31-23-11-6-10-20(15-23)28(34)32-30-17-22-9-4-5-12-24(22)38-29(35)19-7-2-1-3-8-19/h1-17H,18H2,(H,31,33)(H,32,34)
InChIKeyMSEHBNNXZGOOSY-UHFFFAOYSA-N
XLogP4.65
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
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

[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231540
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231516
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126225246) is [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(NN=Cc1ccccc1OC(=O)c1ccccc1)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is MSEHBNNXZGOOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O6/c33-27(21-13-14-25-26(16-21)37-18-36-25)31-23-11-6-10-20(15-23)28(34)32-30-17-22-9-4-5-12-24(22)38-29(35)19-7-2-1-3-8-19/h1-17H,18H2,(H,31,33)(H,32,34).
What are the key properties of [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 507.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126225246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).