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

C16H11F3O4 — CID 6055007

IUPAC6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C16H11F3O4/c1-9-8-13(21)14(15(22)23-9)12(20)7-4-10-2-5-11(6-3-10)16(17,18)19/h2-8,14H,1H3/b7-4+
InChIKeyOHPOLBOEFGPUBF-QPJJXVBHSA-N
MW324.25 g/mol
LogP2.93
Rot. Bonds3

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

6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione (PubChem CID 6055007) has the molecular formula C16H11F3O4 and a molecular weight of 324.25 g/mol. Its IUPAC name is 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione
PubChem CID6055007
Molecular FormulaC16H11F3O4
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Name6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C16H11F3O4/c1-9-8-13(21)14(15(22)23-9)12(20)7-4-10-2-5-11(6-3-10)16(17,18)19/h2-8,14H,1H3/b7-4+
InChIKeyOHPOLBOEFGPUBF-QPJJXVBHSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6166164
(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 98701531
(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 2660637
3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 75365038
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
CID 57161670
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione?
The IUPAC name of 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione (CID 6055007) is 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione.
What is the SMILES notation for 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione?
The canonical SMILES for 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione is CC1=CC(=O)C(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione?
The InChIKey is OHPOLBOEFGPUBF-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11F3O4/c1-9-8-13(21)14(15(22)23-9)12(20)7-4-10-2-5-11(6-3-10)16(17,18)19/h2-8,14H,1H3/b7-4+.
What are the key properties of 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione?
6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione has a molecular weight of 324.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione is sourced from PubChem (CID 6055007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).