ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate

C17H21F3O3 — CID 102288387

IUPACethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H21F3O3/c1-5-23-15(21)16(22,17(18,19)20)10-12(4)14-8-6-13(7-9-14)11(2)3/h6-9,11,22H,4-5,10H2,1-3H3/t16-/m1/s1
InChIKeyFVUCFWXNFMVBSB-MRXNPFEDSA-N
MW330.35 g/mol
LogP4.07
Rot. Bonds6

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

ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate (PubChem CID 102288387) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate
PubChem CID102288387
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Nameethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H21F3O3/c1-5-23-15(21)16(22,17(18,19)20)10-12(4)14-8-6-13(7-9-14)11(2)3/h6-9,11,22H,4-5,10H2,1-3H3/t16-/m1/s1
InChIKeyFVUCFWXNFMVBSB-MRXNPFEDSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propanoic acid
CID 3129813
3-(4-Ethylphenyl)propyl 2-hydroxybutanoate
CID 71460893
Methyl 2-hydroxy-4-(4-isopropylphenyl)-4-oxo-2-(trifluoromethyl)butanoate
CID 3763811
2-(4-(2-Ethoxy-1,1-difluoro-2-oxoethyl)phenyl)acetic acid
CID 125484907
Ethyl 2-hydroxy-4-phenylbutyrate, (2S)-
CID 10987483
2,3-Dihydroxypropyl I+--methyl-4-(2-methylpropyl)benzeneacetate
CID 13175019
3-(2-Ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
CID 2880282
3-(Trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 164626048
2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 24834477
Ethyl 2-hydroxy-4-phenylbutyrate, (+-)-
CID 4092621
2-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylic acid ethyl ester
CID 12997260

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate (CID 102288387) is ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is FVUCFWXNFMVBSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-5-23-15(21)16(22,17(18,19)20)10-12(4)14-8-6-13(7-9-14)11(2)3/h6-9,11,22H,4-5,10H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-2-hydroxy-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 330.35 g/mol, XLogP of 4.07, 6 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-propan-2-ylphenyl)-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102288387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).