5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one

C22H19F3O2 — CID 164679300

IUPAC5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCCCCc1cc(-c2ccccc2)c(=O)oc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3O2/c1-2-3-7-17-14-19(15-8-5-4-6-9-15)21(26)27-20(17)16-10-12-18(13-11-16)22(23,24)25/h4-6,8-14H,2-3,7H2,1H3
InChIKeyCDSXMDBGYUVHCR-UHFFFAOYSA-N
MW372.39 g/mol
LogP6.34
Rot. Bonds5

About 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one

5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one (PubChem CID 164679300) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one.

Molecular Properties

Compound Name5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
PubChem CID164679300
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCCCCc1cc(-c2ccccc2)c(=O)oc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3O2/c1-2-3-7-17-14-19(15-8-5-4-6-9-15)21(26)27-20(17)16-10-12-18(13-11-16)22(23,24)25/h4-6,8-14H,2-3,7H2,1H3
InChIKeyCDSXMDBGYUVHCR-UHFFFAOYSA-N
XLogP6.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chlorobutyl)-3,6-diphenylpyran-2-one
CID 164678659
2-(3-butyl-4-phenylphenyl)-6-(trifluoromethyl)naphthalene
CID 157489638
5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one
CID 164678660
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469
3-hexyl-5-(4-methylphenyl)-2-phenylfuran
CID 102103698
3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid
CID 68833126
1,4-dibutyl-2-ethyl-5-(2-phenylphenyl)benzene
CID 174571021
1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
6-hexyl-3-phenylpyran-2-one
CID 102223315
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The IUPAC name of 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one (CID 164679300) is 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one.
What is the SMILES notation for 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The canonical SMILES for 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one is CCCCc1cc(-c2ccccc2)c(=O)oc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The InChIKey is CDSXMDBGYUVHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-2-3-7-17-14-19(15-8-5-4-6-9-15)21(26)27-20(17)16-10-12-18(13-11-16)22(23,24)25/h4-6,8-14H,2-3,7H2,1H3.
What are the key properties of 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one has a molecular weight of 372.39 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one is sourced from PubChem (CID 164679300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).