5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one

C25H17F3O3 — CID 102078629

IUPAC5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one
SMILESO=C(C1=C(c2ccccc2)OC(=O)C(c2ccccc2C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C25H17F3O3/c26-25(27,28)21-14-8-7-13-18(21)19-15-20(22(29)16-9-3-1-4-10-16)23(31-24(19)30)17-11-5-2-6-12-17/h1-14,19H,15H2
InChIKeyNGOSUPLAVKMRCB-UHFFFAOYSA-N
MW422.40 g/mol
LogP6.03
Rot. Bonds4

About 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one

5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one (PubChem CID 102078629) has the molecular formula C25H17F3O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one
PubChem CID102078629
Molecular FormulaC25H17F3O3
Molecular Weight422.40 g/mol
Exact Mass422.11
IUPAC Name5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one
SMILESO=C(C1=C(c2ccccc2)OC(=O)C(c2ccccc2C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C25H17F3O3/c26-25(27,28)21-14-8-7-13-18(21)19-15-20(22(29)16-9-3-1-4-10-16)23(31-24(19)30)17-11-5-2-6-12-17/h1-14,19H,15H2
InChIKeyNGOSUPLAVKMRCB-UHFFFAOYSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one?
The IUPAC name of 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one (CID 102078629) is 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one.
What is the SMILES notation for 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one?
The canonical SMILES for 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one is O=C(C1=C(c2ccccc2)OC(=O)C(c2ccccc2C(F)(F)F)C1)c1ccccc1.
What is the InChIKey of 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one?
The InChIKey is NGOSUPLAVKMRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O3/c26-25(27,28)21-14-8-7-13-18(21)19-15-20(22(29)16-9-3-1-4-10-16)23(31-24(19)30)17-11-5-2-6-12-17/h1-14,19H,15H2.
What are the key properties of 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one?
5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one has a molecular weight of 422.40 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-phenyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-one is sourced from PubChem (CID 102078629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).