ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate

C13H17BrO3 — CID 117485139

IUPACethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-4-17-13(16)12(15)9-5-6-10(8(2)3)11(14)7-9/h5-8,12,15H,4H2,1-3H3
InChIKeyYBPOYCGPVSFVJO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate

ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate (PubChem CID 117485139) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate
PubChem CID117485139
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-4-17-13(16)12(15)9-5-6-10(8(2)3)11(14)7-9/h5-8,12,15H,4H2,1-3H3
InChIKeyYBPOYCGPVSFVJO-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate
CID 117479730
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate
CID 117379558
ethyl 2-(2-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117353289
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
2-(3-bromo-4-propan-2-ylphenyl)propan-1-ol
CID 105425131
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate (CID 117485139) is ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(C(C)C)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate?
The InChIKey is YBPOYCGPVSFVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-17-13(16)12(15)9-5-6-10(8(2)3)11(14)7-9/h5-8,12,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate?
ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate has a molecular weight of 301.18 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117485139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).