[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

C24H18Cl2N2O7 — CID 1377649

IUPAC[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C=NNC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18Cl2N2O7/c1-31-21-8-14(11-27-28-23(29)12-32-18-7-4-16(25)10-17(18)26)2-5-20(21)35-24(30)15-3-6-19-22(9-15)34-13-33-19/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyVRVOEDBOHFDMNB-UHFFFAOYSA-N
MW517.32 g/mol
LogP4.48
Rot. Bonds8

About [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 1377649) has the molecular formula C24H18Cl2N2O7 and a molecular weight of 517.32 g/mol. Its IUPAC name is [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID1377649
Molecular FormulaC24H18Cl2N2O7
Molecular Weight517.32 g/mol
Exact Mass516.05
IUPAC Name[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C=NNC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18Cl2N2O7/c1-31-21-8-14(11-27-28-23(29)12-32-18-7-4-16(25)10-17(18)26)2-5-20(21)35-24(30)15-3-6-19-22(9-15)34-13-33-19/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyVRVOEDBOHFDMNB-UHFFFAOYSA-N
XLogP4.48
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
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'}

Analyze [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6143206
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3789851
N-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 7332440
[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3967921
[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3568298
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5448376
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
2-(2,5-dichlorophenoxy)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 19189966

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 1377649) is [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(C=NNC(=O)COc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is VRVOEDBOHFDMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O7/c1-31-21-8-14(11-27-28-23(29)12-32-18-7-4-16(25)10-17(18)26)2-5-20(21)35-24(30)15-3-6-19-22(9-15)34-13-33-19/h2-11H,12-13H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 517.32 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1377649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).