(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one

C22H18F6O3 — CID 87973258

IUPAC(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one
SMILESC=C1COC(=O)[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H18F6O3/c1-12-11-30-20(29)19(18(12)14-6-4-3-5-7-14)31-13(2)15-8-16(21(23,24)25)10-17(9-15)22(26,27)28/h3-10,13,18-19H,1,11H2,2H3/t13-,18?,19-/m1/s1
InChIKeyGUYPYRZYTRDEGI-MALVVIPZSA-N
MW444.37 g/mol
LogP6.07
Rot. Bonds4

About (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one

(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one (PubChem CID 87973258) has the molecular formula C22H18F6O3 and a molecular weight of 444.37 g/mol. Its IUPAC name is (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one
PubChem CID87973258
Molecular FormulaC22H18F6O3
Molecular Weight444.37 g/mol
Exact Mass444.12
IUPAC Name(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one
SMILESC=C1COC(=O)[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H18F6O3/c1-12-11-30-20(29)19(18(12)14-6-4-3-5-7-14)31-13(2)15-8-16(21(23,24)25)10-17(9-15)22(26,27)28/h3-10,13,18-19H,1,11H2,2H3/t13-,18?,19-/m1/s1
InChIKeyGUYPYRZYTRDEGI-MALVVIPZSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one?
The IUPAC name of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one (CID 87973258) is (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one.
What is the SMILES notation for (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one?
The canonical SMILES for (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one is C=C1COC(=O)[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one?
The InChIKey is GUYPYRZYTRDEGI-MALVVIPZSA-N. The full InChI is InChI=1S/C22H18F6O3/c1-12-11-30-20(29)19(18(12)14-6-4-3-5-7-14)31-13(2)15-8-16(21(23,24)25)10-17(9-15)22(26,27)28/h3-10,13,18-19H,1,11H2,2H3/t13-,18?,19-/m1/s1.
What are the key properties of (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one?
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one has a molecular weight of 444.37 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one is sourced from PubChem (CID 87973258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).