ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate

C18H18ClFO3 — CID 134955879

IUPACethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@](O)(c1ccc(F)cc1)[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFO3/c1-3-23-17(21)18(22,14-6-10-16(20)11-7-14)12(2)13-4-8-15(19)9-5-13/h4-12,22H,3H2,1-2H3/t12-,18+/m0/s1
InChIKeyXKCLXHQICBBAHS-KPZWWZAWSA-N
MW336.79 g/mol
LogP4.03
Rot. Bonds5

About ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate

ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate (PubChem CID 134955879) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate
PubChem CID134955879
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Nameethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@](O)(c1ccc(F)cc1)[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFO3/c1-3-23-17(21)18(22,14-6-10-16(20)11-7-14)12(2)13-4-8-15(19)9-5-13/h4-12,22H,3H2,1-2H3/t12-,18+/m0/s1
InChIKeyXKCLXHQICBBAHS-KPZWWZAWSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chlorobenzilate
CID 10522
Chloropropylate
CID 22094
Clobuzarit
CID 71697
Ethyl diphenylglycolate
CID 96261
2,2'-Dichlorobenzilic acid
CID 329060
[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
CID 44562135
(S)-2-(4''-Chloro-biphenyl-4-ylmethoxy)-pentanoic acid
CID 11186225
(R)-2-(4''-Chloro-biphenyl-4-ylmethoxy)-pentanoic acid
CID 11381586
2-(4-Chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
Ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
2-(4-Chlorophenyl)-2-cyclopentyl-2-hydroxyacetic acid
CID 68689333
Ibuverine
CID 163313

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate?
The IUPAC name of ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate (CID 134955879) is ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate is CCOC(=O)[C@](O)(c1ccc(F)cc1)[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate?
The InChIKey is XKCLXHQICBBAHS-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-3-23-17(21)18(22,14-6-10-16(20)11-7-14)12(2)13-4-8-15(19)9-5-13/h4-12,22H,3H2,1-2H3/t12-,18+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate?
ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate has a molecular weight of 336.79 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 134955879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).