ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C21H22Cl2N2O6 — CID 3302228

IUPACethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C21H22Cl2N2O6/c1-4-29-20(26)12-30-18-7-5-14(9-19(18)28-3)11-24-25-21(27)13(2)31-17-8-6-15(22)10-16(17)23/h5-11,13H,4,12H2,1-3H3,(H,25,27)
InChIKeyAOWRPDOBGMUYMU-UHFFFAOYSA-N
MW469.32 g/mol
LogP3.86
Rot. Bonds10

About ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 3302228) has the molecular formula C21H22Cl2N2O6 and a molecular weight of 469.32 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID3302228
Molecular FormulaC21H22Cl2N2O6
Molecular Weight469.32 g/mol
Exact Mass468.09
IUPAC Nameethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C21H22Cl2N2O6/c1-4-29-20(26)12-30-18-7-5-14(9-19(18)28-3)11-24-25-21(27)13(2)31-17-8-6-15(22)10-16(17)23/h5-11,13H,4,12H2,1-3H3,(H,25,27)
InChIKeyAOWRPDOBGMUYMU-UHFFFAOYSA-N
XLogP3.86
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.86
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'}

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Related Compounds

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 41009806
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 19170281
(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
CID 988326
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
ethyl 2-[5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126208707
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 5003322
ethyl 3-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]butanoate
CID 3329057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 3302228) is ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is AOWRPDOBGMUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O6/c1-4-29-20(26)12-30-18-7-5-14(9-19(18)28-3)11-24-25-21(27)13(2)31-17-8-6-15(22)10-16(17)23/h5-11,13H,4,12H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 469.32 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 3302228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).