ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate

C18H17F3O3 — CID 134943687

IUPACethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@](O)(C(=O)OCC)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C18H17F3O3/c1-3-24-16(22)17(23,18(19,20)21)11-12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-10,23H,2-3,11H2,1H3/t17-/m0/s1
InChIKeyWDMSKEPWXLUPTH-KRWDZBQOSA-N
MW338.33 g/mol
LogP4.10
Rot. Bonds5

About ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate

ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 134943687) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate
PubChem CID134943687
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Nameethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@](O)(C(=O)OCC)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C18H17F3O3/c1-3-24-16(22)17(23,18(19,20)21)11-12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-10,23H,2-3,11H2,1H3/t17-/m0/s1
InChIKeyWDMSKEPWXLUPTH-KRWDZBQOSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate (CID 134943687) is ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@](O)(C(=O)OCC)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is WDMSKEPWXLUPTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-3-24-16(22)17(23,18(19,20)21)11-12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-10,23H,2-3,11H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate?
ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 338.33 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-4-naphthalen-2-yl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 134943687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).