4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one

C16H11F3O4 — CID 135708427

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)o1
InChIInChI=1S/C16H11F3O4/c1-9-8-13(21)14(15(22)23-9)12(20)7-6-10-4-2-3-5-11(10)16(17,18)19/h2-8,21H,1H3/b7-6+
InChIKeyRENSLTZZSIONTO-VOTSOKGWSA-N
MW324.25 g/mol
LogP3.57
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 135708427) has the molecular formula C16H11F3O4 and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
PubChem CID135708427
Molecular FormulaC16H11F3O4
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)o1
InChIInChI=1S/C16H11F3O4/c1-9-8-13(21)14(15(22)23-9)12(20)7-6-10-4-2-3-5-11(10)16(17,18)19/h2-8,21H,1H3/b7-6+
InChIKeyRENSLTZZSIONTO-VOTSOKGWSA-N
XLogP3.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methyl-3-[(2E)-3-phenylprop-2-enoyl]-2H-pyran-2-one
CID 135400373
4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829671
3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
CID 44579590
(E)-4-hydroxy-3-(3-(4-isopropylphenyl)acryloyl)-6-methyl-2H-pyran-2-one
CID 135625905
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135681164
2-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-4-one
CID 135745096
3-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135633351
4-hydroxy-6-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyran-2-one
CID 135556049
(E)-3-(3-(4-fluorophenyl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135633570
3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677173
4-hydroxy-6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829672
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 170775605

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one (CID 135708427) is 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is RENSLTZZSIONTO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H11F3O4/c1-9-8-13(21)14(15(22)23-9)12(20)7-6-10-4-2-3-5-11(10)16(17,18)19/h2-8,21H,1H3/b7-6+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 324.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135708427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).