(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid

C15H16F4O4 — CID 68772729

IUPAC(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
SMILESC/C=C(/C[C@@](O)(C(=O)O)C(F)(F)F)c1ccc(F)c(C)c1OC
InChIInChI=1S/C15H16F4O4/c1-4-9(7-14(22,13(20)21)15(17,18)19)10-5-6-11(16)8(2)12(10)23-3/h4-6,22H,7H2,1-3H3,(H,20,21)/b9-4-/t14-/m1/s1
InChIKeyBCBTZACOHIGXRQ-RXTQTKKPSA-N
MW336.28 g/mol
LogP3.31
Rot. Bonds5

About (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid

(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid (PubChem CID 68772729) has the molecular formula C15H16F4O4 and a molecular weight of 336.28 g/mol. Its IUPAC name is (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
PubChem CID68772729
Molecular FormulaC15H16F4O4
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
SMILESC/C=C(/C[C@@](O)(C(=O)O)C(F)(F)F)c1ccc(F)c(C)c1OC
InChIInChI=1S/C15H16F4O4/c1-4-9(7-14(22,13(20)21)15(17,18)19)10-5-6-11(16)8(2)12(10)23-3/h4-6,22H,7H2,1-3H3,(H,20,21)/b9-4-/t14-/m1/s1
InChIKeyBCBTZACOHIGXRQ-RXTQTKKPSA-N
XLogP3.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid with MolForge

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Related Compounds

ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate
CID 67131544
ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
CID 66969310
4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-5-methyl-2-(trifluoromethyl)hex-4-enoic acid
CID 141205273
(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
CID 150342156
nitro 4-fluoro-2-methoxy-3-methylbenzoate
CID 175370543
3-cyclopropyl-3-(4-fluoro-2-methoxy-3-methylphenyl)propanoic acid
CID 117383677
(2R)-3-ethyl-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
CID 66969642
5-fluoro-4-hydroxy-2-methoxy-3-methylbenzoic acid
CID 19691011
2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-methylbenzoic acid
CID 167742201
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 159661681
methyl 2-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117328411
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
The IUPAC name of (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid (CID 68772729) is (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid.
What is the SMILES notation for (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
The canonical SMILES for (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid is C/C=C(/C[C@@](O)(C(=O)O)C(F)(F)F)c1ccc(F)c(C)c1OC.
What is the InChIKey of (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
The InChIKey is BCBTZACOHIGXRQ-RXTQTKKPSA-N. The full InChI is InChI=1S/C15H16F4O4/c1-4-9(7-14(22,13(20)21)15(17,18)19)10-5-6-11(16)8(2)12(10)23-3/h4-6,22H,7H2,1-3H3,(H,20,21)/b9-4-/t14-/m1/s1.
What are the key properties of (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid?
(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid has a molecular weight of 336.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid is sourced from PubChem (CID 68772729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).