(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one

C25H21F3O2 — CID 132538275

IUPAC(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@@](OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F3O2/c1-3-22(18-14-16-21(17-15-18)25(26,27)28)24(30-2,20-12-8-5-9-13-20)23(29)19-10-6-4-7-11-19/h3-17,22H,1H2,2H3/t22-,24-/m1/s1
InChIKeyPRYVZJORACNUBU-ISKFKSNPSA-N
MW410.44 g/mol
LogP6.40
Rot. Bonds7

About (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one

(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one (PubChem CID 132538275) has the molecular formula C25H21F3O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one.

Molecular Properties

Compound Name(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one
PubChem CID132538275
Molecular FormulaC25H21F3O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@@](OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F3O2/c1-3-22(18-14-16-21(17-15-18)25(26,27)28)24(30-2,20-12-8-5-9-13-20)23(29)19-10-6-4-7-11-19/h3-17,22H,1H2,2H3/t22-,24-/m1/s1
InChIKeyPRYVZJORACNUBU-ISKFKSNPSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-methoxy-3-(4-methylphenyl)-1,2-diphenylpent-4-en-1-one
CID 134955659
(2S,3R)-2-(methoxymethoxy)-1,2,3-triphenylpent-4-en-1-one
CID 132538281
(2R,3R)-2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 134955660
2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 11370873
N-(2,2-dimethyl-3,4-diphenylhex-5-en-3-yl)benzamide
CID 175544554
2-bromo-1-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 54412235
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
N-(1,1,2-triphenylbut-3-enyl)benzamide
CID 175544491
2-[4-(difluoromethyl)phenyl]-2,2-difluoro-1-phenylethanone
CID 126699875
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
1-(1-methoxyprop-2-enyl)-4-(trifluoromethyl)benzene
CID 71422189
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one?
The IUPAC name of (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one (CID 132538275) is (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one.
What is the SMILES notation for (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one?
The canonical SMILES for (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one is C=C[C@H](c1ccc(C(F)(F)F)cc1)[C@@](OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one?
The InChIKey is PRYVZJORACNUBU-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H21F3O2/c1-3-22(18-14-16-21(17-15-18)25(26,27)28)24(30-2,20-12-8-5-9-13-20)23(29)19-10-6-4-7-11-19/h3-17,22H,1H2,2H3/t22-,24-/m1/s1.
What are the key properties of (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one?
(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one has a molecular weight of 410.44 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one is sourced from PubChem (CID 132538275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).