2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate

C21H22Cl2O5 — CID 141447370

IUPAC2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H22Cl2O5/c1-20(2,19(26)27-10-9-13-3-8-17(24)18(25)11-13)28-15-6-4-14(5-7-15)16-12-21(16,22)23/h3-8,11,16,24-25H,9-10,12H2,1-2H3
InChIKeyLQRZEFJSTNHJNY-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.70
Rot. Bonds7

About 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate

2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate (PubChem CID 141447370) has the molecular formula C21H22Cl2O5 and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
PubChem CID141447370
Molecular FormulaC21H22Cl2O5
Molecular Weight425.31 g/mol
Exact Mass424.08
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H22Cl2O5/c1-20(2,19(26)27-10-9-13-3-8-17(24)18(25)11-13)28-15-6-4-14(5-7-15)16-12-21(16,22)23/h3-8,11,16,24-25H,9-10,12H2,1-2H3
InChIKeyLQRZEFJSTNHJNY-UHFFFAOYSA-N
XLogP4.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide
CID 95859194
3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
CID 11068377
2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-prop-2-enylpropanamide
CID 95389332
(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
CID 19025876
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate
CID 91820901
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide
CID 124849335
2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 97263438
3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 70876323
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 96557259
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 95859796

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate (CID 141447370) is 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate is CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
The InChIKey is LQRZEFJSTNHJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O5/c1-20(2,19(26)27-10-9-13-3-8-17(24)18(25)11-13)28-15-6-4-14(5-7-15)16-12-21(16,22)23/h3-8,11,16,24-25H,9-10,12H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate?
2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate has a molecular weight of 425.31 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 141447370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).