ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate

C15H20BrClO3 — CID 82780485

IUPACethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H20BrClO3/c1-5-20-14(18)13(9(2)3)15(4,19)11-7-6-10(16)8-12(11)17/h6-9,13,19H,5H2,1-4H3
InChIKeyUAMLDZIVKQOCIZ-UHFFFAOYSA-N
MW363.68 g/mol
LogP4.15
Rot. Bonds5

About ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate

ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate (PubChem CID 82780485) has the molecular formula C15H20BrClO3 and a molecular weight of 363.68 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
PubChem CID82780485
Molecular FormulaC15H20BrClO3
Molecular Weight363.68 g/mol
Exact Mass362.03
IUPAC Nameethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H20BrClO3/c1-5-20-14(18)13(9(2)3)15(4,19)11-7-6-10(16)8-12(11)17/h6-9,13,19H,5H2,1-4H3
InChIKeyUAMLDZIVKQOCIZ-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
2-(4-bromo-2-chlorophenyl)-3-methylpentan-2-ol
CID 82779190
3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol
CID 82781129
2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile
CID 82781123
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
2-(4-bromo-2-chlorophenyl)propan-2-ol
CID 58764285
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
2-(4-bromo-2-chlorophenyl)-2-(ethylamino)propanamide
CID 82773747
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
2-(4-bromo-2-chlorophenyl)-1-methoxypropan-2-ol
CID 82779920
2-(4-bromo-2-chlorophenyl)-6-methylheptan-2-ol
CID 83157267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate (CID 82780485) is ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(C)(O)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The InChIKey is UAMLDZIVKQOCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO3/c1-5-20-14(18)13(9(2)3)15(4,19)11-7-6-10(16)8-12(11)17/h6-9,13,19H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate has a molecular weight of 363.68 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate is sourced from PubChem (CID 82780485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).