3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C15H11FO4 — CID 6166164

IUPAC3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C15H11FO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,14H,1H3/b7-4+
InChIKeyCCXVQRRMKAWQGO-QPJJXVBHSA-N
MW274.25 g/mol
LogP2.05
Rot. Bonds3

About 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 6166164) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID6166164
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C15H11FO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,14H,1H3/b7-4+
InChIKeyCCXVQRRMKAWQGO-QPJJXVBHSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.05
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

(3R)-6-methyl-3-[(Z)-3-(4-methylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 98701531
6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2,4-dione
CID 6055007
(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 2660637
4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile
CID 4667031
3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 47046149
(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione
CID 98750620
3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 75365038
3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6173988
5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione
CID 172965103
3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998254
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 6166164) is 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)C(C(=O)/C=C/c2ccc(F)cc2)C(=O)O1.
What is the InChIKey of 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is CCXVQRRMKAWQGO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H11FO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,14H,1H3/b7-4+.
What are the key properties of 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 274.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 6166164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).