ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate

C15H21ClO4 — CID 117484496

IUPACethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H21ClO4/c1-6-20-14(18)12(17)10-7-9(15(2,3)4)8-11(16)13(10)19-5/h7-8,12,17H,6H2,1-5H3
InChIKeyOAVVNSSPVOELNZ-UHFFFAOYSA-N
MW300.78 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate

ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate (PubChem CID 117484496) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
PubChem CID117484496
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H21ClO4/c1-6-20-14(18)12(17)10-7-9(15(2,3)4)8-11(16)13(10)19-5/h7-8,12,17H,6H2,1-5H3
InChIKeyOAVVNSSPVOELNZ-UHFFFAOYSA-N
XLogP3.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117439261
ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117443299
methyl 2-(3-chloro-2,5-dimethoxyphenyl)-2-hydroxyacetate
CID 117406054
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117493187
ethyl 2-(3-chloro-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117411374
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-(3-chloro-2-methoxyphenyl)propanoate
CID 70047747
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 2-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117453752
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
CID 117489497
ethyl 2-(3-bromo-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117492087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate (CID 117484496) is ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C(C)(C)C)cc(Cl)c1OC.
What is the InChIKey of ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate?
The InChIKey is OAVVNSSPVOELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-6-20-14(18)12(17)10-7-9(15(2,3)4)8-11(16)13(10)19-5/h7-8,12,17H,6H2,1-5H3.
What are the key properties of ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate?
ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate has a molecular weight of 300.78 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117484496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).