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

C32H27N3O8 — CID 126225001

IUPAC[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H27N3O8/c1-3-40-28-15-20(7-13-27(28)43-32(38)21-8-11-25(39-2)12-9-21)18-33-35-31(37)22-5-4-6-24(16-22)34-30(36)23-10-14-26-29(17-23)42-19-41-26/h4-18H,3,19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyKZNDPSVRWKTNHP-UHFFFAOYSA-N
MW581.58 g/mol
LogP5.06
Rot. Bonds10

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

[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (PubChem CID 126225001) has the molecular formula C32H27N3O8 and a molecular weight of 581.58 g/mol. Its IUPAC name is [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
PubChem CID126225001
Molecular FormulaC32H27N3O8
Molecular Weight581.58 g/mol
Exact Mass581.18
IUPAC Name[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H27N3O8/c1-3-40-28-15-20(7-13-27(28)43-32(38)21-8-11-25(39-2)12-9-21)18-33-35-31(37)22-5-4-6-24(16-22)34-30(36)23-10-14-26-29(17-23)42-19-41-26/h4-18H,3,19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyKZNDPSVRWKTNHP-UHFFFAOYSA-N
XLogP5.06
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
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'}

Analyze [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[2-ethoxy-4-[[[3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126223917
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232270
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126223416
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (CID 126225001) is [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The InChIKey is KZNDPSVRWKTNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O8/c1-3-40-28-15-20(7-13-27(28)43-32(38)21-8-11-25(39-2)12-9-21)18-33-35-31(37)22-5-4-6-24(16-22)34-30(36)23-10-14-26-29(17-23)42-19-41-26/h4-18H,3,19H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate has a molecular weight of 581.58 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 126225001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).