6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one

C19H16ClFO3 — CID 18408404

IUPAC6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one
SMILESCC1=C(O)C(=O)C(c2ccc(Cl)cc2C)OC1c1ccc(F)cc1
InChIInChI=1S/C19H16ClFO3/c1-10-9-13(20)5-8-15(10)19-17(23)16(22)11(2)18(24-19)12-3-6-14(21)7-4-12/h3-9,18-19,22H,1-2H3
InChIKeyBTHOMNUXXAYMAA-UHFFFAOYSA-N
MW346.79 g/mol
LogP5.00
Rot. Bonds2

About 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one

6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one (PubChem CID 18408404) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one
PubChem CID18408404
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one
SMILESCC1=C(O)C(=O)C(c2ccc(Cl)cc2C)OC1c1ccc(F)cc1
InChIInChI=1S/C19H16ClFO3/c1-10-9-13(20)5-8-15(10)19-17(23)16(22)11(2)18(24-19)12-3-6-14(21)7-4-12/h3-9,18-19,22H,1-2H3
InChIKeyBTHOMNUXXAYMAA-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one?
The IUPAC name of 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one (CID 18408404) is 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one.
What is the SMILES notation for 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one?
The canonical SMILES for 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one is CC1=C(O)C(=O)C(c2ccc(Cl)cc2C)OC1c1ccc(F)cc1.
What is the InChIKey of 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one?
The InChIKey is BTHOMNUXXAYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-10-9-13(20)5-8-15(10)19-17(23)16(22)11(2)18(24-19)12-3-6-14(21)7-4-12/h3-9,18-19,22H,1-2H3.
What are the key properties of 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one?
6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one has a molecular weight of 346.79 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one is sourced from PubChem (CID 18408404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).