methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate

C20H17F3O2 — CID 101480582

IUPACmethyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccccc2)=C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O2/c1-25-19(24)18-12-15(13-5-3-2-4-6-13)11-17(18)14-7-9-16(10-8-14)20(21,22)23/h2-11,17-18H,12H2,1H3/t17-,18-/m1/s1
InChIKeyGSBHLDBNNLGRQC-QZTJIDSGSA-N
MW346.35 g/mol
LogP5.07
Rot. Bonds3

About methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate

methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate (PubChem CID 101480582) has the molecular formula C20H17F3O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
PubChem CID101480582
Molecular FormulaC20H17F3O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Namemethyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccccc2)=C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3O2/c1-25-19(24)18-12-15(13-5-3-2-4-6-13)11-17(18)14-7-9-16(10-8-14)20(21,22)23/h2-11,17-18H,12H2,1H3/t17-,18-/m1/s1
InChIKeyGSBHLDBNNLGRQC-QZTJIDSGSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate (CID 101480582) is methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate is COC(=O)[C@@H]1CC(c2ccccc2)=C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is GSBHLDBNNLGRQC-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H17F3O2/c1-25-19(24)18-12-15(13-5-3-2-4-6-13)11-17(18)14-7-9-16(10-8-14)20(21,22)23/h2-11,17-18H,12H2,1H3/t17-,18-/m1/s1.
What are the key properties of methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-4-phenyl-2-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 101480582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).