[(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C19H19F3O4 — CID 10523035

IUPAC[(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1ccc([C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H19F3O4/c1-13(14-9-11-16(24-2)12-10-14)26-17(23)18(25-3,19(20,21)22)15-7-5-4-6-8-15/h4-13H,1-3H3/t13-,18+/m1/s1
InChIKeyCZPKUKRHDAQEQK-ACJLOTCBSA-N
MW368.35 g/mol
LogP4.40
Rot. Bonds6

About [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10523035) has the molecular formula C19H19F3O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10523035
Molecular FormulaC19H19F3O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name[(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1ccc([C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H19F3O4/c1-13(14-9-11-16(24-2)12-10-14)26-17(23)18(25-3,19(20,21)22)15-7-5-4-6-8-15/h4-13H,1-3H3/t13-,18+/m1/s1
InChIKeyCZPKUKRHDAQEQK-ACJLOTCBSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10523035) is [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1ccc([C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is CZPKUKRHDAQEQK-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H19F3O4/c1-13(14-9-11-16(24-2)12-10-14)26-17(23)18(25-3,19(20,21)22)15-7-5-4-6-8-15/h4-13H,1-3H3/t13-,18+/m1/s1.
What are the key properties of [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 368.35 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methoxyphenyl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10523035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).