ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate

C16H21ClO4 — CID 117497861

IUPACethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C)cc(Cl)c1OCC1CCC1
InChIInChI=1S/C16H21ClO4/c1-3-20-16(19)14(18)12-7-10(2)8-13(17)15(12)21-9-11-5-4-6-11/h7-8,11,14,18H,3-6,9H2,1-2H3
InChIKeyXZCXRNYRVBKEHF-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate

ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate (PubChem CID 117497861) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate
PubChem CID117497861
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C)cc(Cl)c1OCC1CCC1
InChIInChI=1S/C16H21ClO4/c1-3-20-16(19)14(18)12-7-10(2)8-13(17)15(12)21-9-11-5-4-6-11/h7-8,11,14,18H,3-6,9H2,1-2H3
InChIKeyXZCXRNYRVBKEHF-UHFFFAOYSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(cyclobutylmethoxy)-4,5-dimethylphenyl]-2-hydroxyacetate
CID 117472199
1-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]ethanone
CID 117384912
3-chloro-2-(cyclobutylmethoxy)-5-methylphenol
CID 84690826
2-(3-chloro-2-cyclopropyloxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117394961
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
2-amino-1-(3-chloro-2-ethoxy-5-methylphenyl)ethanol
CID 83893998
(E)-3-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]prop-2-en-1-amine
CID 117418834
ethyl 2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-hydroxyacetate
CID 117449897
3-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117425357
2-[2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117379136
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propan-2-amine
CID 117387846
ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
CID 117484496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate (CID 117497861) is ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C)cc(Cl)c1OCC1CCC1.
What is the InChIKey of ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate?
The InChIKey is XZCXRNYRVBKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-20-16(19)14(18)12-7-10(2)8-13(17)15(12)21-9-11-5-4-6-11/h7-8,11,14,18H,3-6,9H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate?
ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate has a molecular weight of 312.79 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetate is sourced from PubChem (CID 117497861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).