1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone

C17H17ClO3 — CID 15342867

IUPAC1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO3/c1-9(19)15-11(3)21-12(4)16(10(2)20)17(15)13-5-7-14(18)8-6-13/h5-8,17H,1-4H3
InChIKeyZFVLRSRXYXTHSW-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.18
Rot. Bonds3

About 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone

1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone (PubChem CID 15342867) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone
PubChem CID15342867
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO3/c1-9(19)15-11(3)21-12(4)16(10(2)20)17(15)13-5-7-14(18)8-6-13/h5-8,17H,1-4H3
InChIKeyZFVLRSRXYXTHSW-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone (CID 15342867) is 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone is CC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone?
The InChIKey is ZFVLRSRXYXTHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-9(19)15-11(3)21-12(4)16(10(2)20)17(15)13-5-7-14(18)8-6-13/h5-8,17H,1-4H3.
What are the key properties of 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone?
1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone has a molecular weight of 304.77 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-yl]ethanone is sourced from PubChem (CID 15342867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).