[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C23H17ClN2O6 — CID 3568298

IUPAC[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COc1ccccc1Cl)NN=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H17ClN2O6/c24-18-6-1-2-7-19(18)29-13-22(27)26-25-12-15-4-3-5-17(10-15)32-23(28)16-8-9-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,26,27)
InChIKeyGEHDHIYQHNLAJD-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.82
Rot. Bonds7

About [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3568298) has the molecular formula C23H17ClN2O6 and a molecular weight of 452.85 g/mol. Its IUPAC name is [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID3568298
Molecular FormulaC23H17ClN2O6
Molecular Weight452.85 g/mol
Exact Mass452.08
IUPAC Name[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COc1ccccc1Cl)NN=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H17ClN2O6/c24-18-6-1-2-7-19(18)29-13-22(27)26-25-12-15-4-3-5-17(10-15)32-23(28)16-8-9-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,26,27)
InChIKeyGEHDHIYQHNLAJD-UHFFFAOYSA-N
XLogP3.82
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604
[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium
CID 144523426
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 1377649
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6143206
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
[3-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060419

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 3568298) is [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(COc1ccccc1Cl)NN=Cc1cccc(OC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is GEHDHIYQHNLAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6/c24-18-6-1-2-7-19(18)29-13-22(27)26-25-12-15-4-3-5-17(10-15)32-23(28)16-8-9-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,26,27).
What are the key properties of [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 452.85 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3568298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).