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

C27H19N3O7 — CID 126231540

IUPAC[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C27H19N3O7/c31-25(17-6-3-7-20(13-17)29-26(32)23-9-4-12-34-23)30-28-15-19-5-1-2-8-21(19)37-27(33)18-10-11-22-24(14-18)36-16-35-22/h1-15H,16H2,(H,29,32)(H,30,31)
InChIKeyMZYKCPCCWXMNLL-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.24
Rot. Bonds7

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

[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126231540) has the molecular formula C27H19N3O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID126231540
Molecular FormulaC27H19N3O7
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC Name[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C27H19N3O7/c31-25(17-6-3-7-20(13-17)29-26(32)23-9-4-12-34-23)30-28-15-19-5-1-2-8-21(19)37-27(33)18-10-11-22-24(14-18)36-16-35-22/h1-15H,16H2,(H,29,32)(H,30,31)
InChIKeyMZYKCPCCWXMNLL-UHFFFAOYSA-N
XLogP4.24
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.24
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-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126225246
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520
[4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231516
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126228371
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 9273872
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126231540) is [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(NN=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MZYKCPCCWXMNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7/c31-25(17-6-3-7-20(13-17)29-26(32)23-9-4-12-34-23)30-28-15-19-5-1-2-8-21(19)37-27(33)18-10-11-22-24(14-18)36-16-35-22/h1-15H,16H2,(H,29,32)(H,30,31).
What are the key properties of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126231540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).