(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid

C16H18F4O4 — CID 66969642

IUPAC(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
SMILESCC=C(c1cccc(F)c1OC)C(CC)[C@@](O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H18F4O4/c1-4-9(10-7-6-8-12(17)13(10)24-3)11(5-2)15(23,14(21)22)16(18,19)20/h4,6-8,11,23H,5H2,1-3H3,(H,21,22)/t11?,15-/m1/s1
InChIKeyJZOCKXFTTSETFH-JOPIAHFSSA-N
MW350.31 g/mol
LogP3.64
Rot. Bonds6

About (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid

(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid (PubChem CID 66969642) has the molecular formula C16H18F4O4 and a molecular weight of 350.31 g/mol. Its IUPAC name is (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
PubChem CID66969642
Molecular FormulaC16H18F4O4
Molecular Weight350.31 g/mol
Exact Mass350.11
IUPAC Name(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
SMILESCC=C(c1cccc(F)c1OC)C(CC)[C@@](O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H18F4O4/c1-4-9(10-7-6-8-12(17)13(10)24-3)11(5-2)15(23,14(21)22)16(18,19)20/h4,6-8,11,23H,5H2,1-3H3,(H,21,22)/t11?,15-/m1/s1
InChIKeyJZOCKXFTTSETFH-JOPIAHFSSA-N
XLogP3.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Methoxyphenyl)-3-methylbutanoic acid
CID 23939404
Hydroxy-(4-methoxy-phenyl)-phenyl-acetic acid
CID 231899
Hydroxy[bis(4-methoxyphenyl)]acetic acid
CID 232758
2-Hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 13158102
3-(2-Methoxyphenyl)butanoic acid
CID 43211328
2-[2-(Difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 43810313
3-(3-Fluoro-2-methoxyphenyl)propanoic acid
CID 55251039
rac-(1R,2R)-2-(2-(trifluoromethoxy)phenyl)cyclopropane-1-carboxylic acid
CID 93299372
3-(2-Methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10735047
methyl 3-(3-(difluoromethoxy)phenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)propanoate
CID 71709260
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxylic acid
CID 156444613
methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156750128

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
The IUPAC name of (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid (CID 66969642) is (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid.
What is the SMILES notation for (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
The canonical SMILES for (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid is CC=C(c1cccc(F)c1OC)C(CC)[C@@](O)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
The InChIKey is JZOCKXFTTSETFH-JOPIAHFSSA-N. The full InChI is InChI=1S/C16H18F4O4/c1-4-9(10-7-6-8-12(17)13(10)24-3)11(5-2)15(23,14(21)22)16(18,19)20/h4,6-8,11,23H,5H2,1-3H3,(H,21,22)/t11?,15-/m1/s1.
What are the key properties of (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid has a molecular weight of 350.31 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid is sourced from PubChem (CID 66969642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).