ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C16H19F3O3 — CID 134945937

IUPACethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C)c(C)c1
InChIInChI=1S/C16H19F3O3/c1-5-22-14(20)15(21,16(17,18)19)9-12(4)13-7-6-10(2)11(3)8-13/h6-8,21H,4-5,9H2,1-3H3/t15-/m1/s1
InChIKeyQKNMNUHVLOEHGP-OAHLLOKOSA-N
MW316.32 g/mol
LogP3.56
Rot. Bonds5

About ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 134945937) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID134945937
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Nameethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C)c(C)c1
InChIInChI=1S/C16H19F3O3/c1-5-22-14(20)15(21,16(17,18)19)9-12(4)13-7-6-10(2)11(3)8-13/h6-8,21H,4-5,9H2,1-3H3/t15-/m1/s1
InChIKeyQKNMNUHVLOEHGP-OAHLLOKOSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 134945937) is ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is QKNMNUHVLOEHGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-5-22-14(20)15(21,16(17,18)19)9-12(4)13-7-6-10(2)11(3)8-13/h6-8,21H,4-5,9H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 316.32 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(3,4-dimethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 134945937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).