ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate

C17H20F4O4 — CID 67131544

IUPACethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate
SMILESCCOC(=O)[C@](O)(C=C(CC)c1ccc(F)c(C)c1OC)C(F)(F)F
InChIInChI=1S/C17H20F4O4/c1-5-11(12-7-8-13(18)10(3)14(12)24-4)9-16(23,17(19,20)21)15(22)25-6-2/h7-9,23H,5-6H2,1-4H3/t16-/m1/s1
InChIKeyKFTBJNKZRAEVED-MRXNPFEDSA-N
MW364.34 g/mol
LogP3.79
Rot. Bonds6

About ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate

ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate (PubChem CID 67131544) has the molecular formula C17H20F4O4 and a molecular weight of 364.34 g/mol. Its IUPAC name is ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate
PubChem CID67131544
Molecular FormulaC17H20F4O4
Molecular Weight364.34 g/mol
Exact Mass364.13
IUPAC Nameethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate
SMILESCCOC(=O)[C@](O)(C=C(CC)c1ccc(F)c(C)c1OC)C(F)(F)F
InChIInChI=1S/C17H20F4O4/c1-5-11(12-7-8-13(18)10(3)14(12)24-4)9-16(23,17(19,20)21)15(22)25-6-2/h7-9,23H,5-6H2,1-4H3/t16-/m1/s1
InChIKeyKFTBJNKZRAEVED-MRXNPFEDSA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
CID 68772729
ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
CID 66969310
nitro 4-fluoro-2-methoxy-3-methylbenzoate
CID 175370543
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 159661681
diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
CID 142411011
O-ethyl 4-fluoro-3-methoxy-2-methylbenzenecarbothioate
CID 54395730
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 2-(2-methoxy-3,4-dimethylphenyl)-2-methylpropanoate
CID 103434200
diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
CID 91250283
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate?
The IUPAC name of ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate (CID 67131544) is ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate.
What is the SMILES notation for ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate?
The canonical SMILES for ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate is CCOC(=O)[C@](O)(C=C(CC)c1ccc(F)c(C)c1OC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate?
The InChIKey is KFTBJNKZRAEVED-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20F4O4/c1-5-11(12-7-8-13(18)10(3)14(12)24-4)9-16(23,17(19,20)21)15(22)25-6-2/h7-9,23H,5-6H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate?
ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate has a molecular weight of 364.34 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate is sourced from PubChem (CID 67131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).