ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate

C15H17F3O3 — CID 102589697

IUPACethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C15H17F3O3/c1-4-21-13(19)14(20,15(16,17)18)9-11(3)12-7-5-10(2)6-8-12/h5-8,20H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyXYURDBHWVRIVRX-CQSZACIVSA-N
MW302.29 g/mol
LogP3.25
Rot. Bonds5

About ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate

ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate (PubChem CID 102589697) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
PubChem CID102589697
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C15H17F3O3/c1-4-21-13(19)14(20,15(16,17)18)9-11(3)12-7-5-10(2)6-8-12/h5-8,20H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyXYURDBHWVRIVRX-CQSZACIVSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate (CID 102589697) is ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is XYURDBHWVRIVRX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-4-21-13(19)14(20,15(16,17)18)9-11(3)12-7-5-10(2)6-8-12/h5-8,20H,3-4,9H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 302.29 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102589697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).