[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C27H25F3O4 — CID 69426783

IUPAC[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC1CCC(Oc2ccc(-c3ccccc3)cc2)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3O4/c1-32-26(27(28,29)30,21-10-6-3-7-11-21)25(31)34-24-17-16-23(18-24)33-22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,23-24H,16-18H2,1H3/t23?,24?,26-/m1/s1
InChIKeyBALCXBOAHGSZQZ-YIQFJJPYSA-N
MW470.49 g/mol
LogP6.30
Rot. Bonds7

About [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 69426783) has the molecular formula C27H25F3O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID69426783
Molecular FormulaC27H25F3O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC1CCC(Oc2ccc(-c3ccccc3)cc2)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3O4/c1-32-26(27(28,29)30,21-10-6-3-7-11-21)25(31)34-24-17-16-23(18-24)33-22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,23-24H,16-18H2,1H3/t23?,24?,26-/m1/s1
InChIKeyBALCXBOAHGSZQZ-YIQFJJPYSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 69426783) is [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OC1CCC(Oc2ccc(-c3ccccc3)cc2)C1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is BALCXBOAHGSZQZ-YIQFJJPYSA-N. The full InChI is InChI=1S/C27H25F3O4/c1-32-26(27(28,29)30,21-10-6-3-7-11-21)25(31)34-24-17-16-23(18-24)33-22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,23-24H,16-18H2,1H3/t23?,24?,26-/m1/s1.
What are the key properties of [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 470.49 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 69426783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).