4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one

C23H23ClO4 — CID 2941803

IUPAC4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
SMILESCC1=C(OC(C)C(=O)c2ccc(Cl)cc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C23H23ClO4/c1-14-20(27-15(2)19(25)16-10-12-18(24)13-11-16)23(3,4)21(28-22(14)26)17-8-6-5-7-9-17/h5-13,15,21H,1-4H3
InChIKeyZHEPZPAGKCQMNN-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.53
Rot. Bonds5

About 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one

4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one (PubChem CID 2941803) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
PubChem CID2941803
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
SMILESCC1=C(OC(C)C(=O)c2ccc(Cl)cc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C23H23ClO4/c1-14-20(27-15(2)19(25)16-10-12-18(24)13-11-16)23(3,4)21(28-22(14)26)17-8-6-5-7-9-17/h5-13,15,21H,1-4H3
InChIKeyZHEPZPAGKCQMNN-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The IUPAC name of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one (CID 2941803) is 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The canonical SMILES for 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one is CC1=C(OC(C)C(=O)c2ccc(Cl)cc2)C(C)(C)C(c2ccccc2)OC1=O.
What is the InChIKey of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The InChIKey is ZHEPZPAGKCQMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO4/c1-14-20(27-15(2)19(25)16-10-12-18(24)13-11-16)23(3,4)21(28-22(14)26)17-8-6-5-7-9-17/h5-13,15,21H,1-4H3.
What are the key properties of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one has a molecular weight of 398.89 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one is sourced from PubChem (CID 2941803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).