ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C22H23N3O8 — CID 6080791

IUPACethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H23N3O8/c1-3-30-21(27)12-31-16-6-4-14(8-18(16)29-2)10-24-25-20(26)11-23-22(28)15-5-7-17-19(9-15)33-13-32-17/h4-10H,3,11-13H2,1-2H3,(H,23,28)(H,25,26)/b24-10-
InChIKeyNEQFEBQVJHJOJX-VROXFSQNSA-N
MW457.44 g/mol
LogP1.25
Rot. Bonds10

About ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 6080791) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID6080791
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Nameethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H23N3O8/c1-3-30-21(27)12-31-16-6-4-14(8-18(16)29-2)10-24-25-20(26)11-23-22(28)15-5-7-17-19(9-15)33-13-32-17/h4-10H,3,11-13H2,1-2H3,(H,23,28)(H,25,26)/b24-10-
InChIKeyNEQFEBQVJHJOJX-VROXFSQNSA-N
XLogP1.25
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.25
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'}

Analyze ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678696
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 4314952
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2246597
N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6250613
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798
methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6041109
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 6080791) is ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is NEQFEBQVJHJOJX-VROXFSQNSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-3-30-21(27)12-31-16-6-4-14(8-18(16)29-2)10-24-25-20(26)11-23-22(28)15-5-7-17-19(9-15)33-13-32-17/h4-10H,3,11-13H2,1-2H3,(H,23,28)(H,25,26)/b24-10-.
What are the key properties of ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 457.44 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 6080791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).