[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H27F3O4 — CID 58822824

IUPAC[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CCC[C@@H](Oc2ccc(-c3ccccc3)cc2)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H27F3O4/c1-33-27(28(29,30)31,22-11-6-3-7-12-22)26(32)35-25-14-8-13-24(19-25)34-23-17-15-21(16-18-23)20-9-4-2-5-10-20/h2-7,9-12,15-18,24-25H,8,13-14,19H2,1H3/t24-,25+,27+/m1/s1
InChIKeySMCOQRXKVYURNO-OBDYRVMHSA-N
MW484.51 g/mol
LogP6.69
Rot. Bonds7

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

[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 58822824) has the molecular formula C28H27F3O4 and a molecular weight of 484.51 g/mol. Its IUPAC name is [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID58822824
Molecular FormulaC28H27F3O4
Molecular Weight484.51 g/mol
Exact Mass484.19
IUPAC Name[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CCC[C@@H](Oc2ccc(-c3ccccc3)cc2)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H27F3O4/c1-33-27(28(29,30)31,22-11-6-3-7-12-22)26(32)35-25-14-8-13-24(19-25)34-23-17-15-21(16-18-23)20-9-4-2-5-10-20/h2-7,9-12,15-18,24-25H,8,13-14,19H2,1H3/t24-,25+,27+/m1/s1
InChIKeySMCOQRXKVYURNO-OBDYRVMHSA-N
XLogP6.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 58822824) is [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1CCC[C@@H](Oc2ccc(-c3ccccc3)cc2)C1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SMCOQRXKVYURNO-OBDYRVMHSA-N. The full InChI is InChI=1S/C28H27F3O4/c1-33-27(28(29,30)31,22-11-6-3-7-12-22)26(32)35-25-14-8-13-24(19-25)34-23-17-15-21(16-18-23)20-9-4-2-5-10-20/h2-7,9-12,15-18,24-25H,8,13-14,19H2,1H3/t24-,25+,27+/m1/s1.
What are the key properties of [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 484.51 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 58822824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).