2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

C18H19ClO5 — CID 141447375

IUPAC2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H19ClO5/c1-18(2,24-14-6-4-13(19)5-7-14)17(22)23-10-9-12-3-8-15(20)16(21)11-12/h3-8,11,20-21H,9-10H2,1-2H3
InChIKeyJCKVCPGFUVTECM-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.69
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 141447375) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID141447375
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H19ClO5/c1-18(2,24-14-6-4-13(19)5-7-14)17(22)23-10-9-12-3-8-15(20)16(21)11-12/h3-8,11,20-21H,9-10H2,1-2H3
InChIKeyJCKVCPGFUVTECM-UHFFFAOYSA-N
XLogP3.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 141447375) is 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is JCKVCPGFUVTECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-18(2,24-14-6-4-13(19)5-7-14)17(22)23-10-9-12-3-8-15(20)16(21)11-12/h3-8,11,20-21H,9-10H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
2-(3,4-dihydroxyphenyl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 350.80 g/mol, XLogP of 3.69, 6 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-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 141447375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).