5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one

C20H18O4 — CID 122192480

IUPAC5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one
SMILESCc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1
InChIInChI=1S/C20H18O4/c1-14-8-9-19(15(2)10-14)24-20-13-23-17(11-18(20)21)12-22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyWPCQGMBXMCSNCM-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.63
Rot. Bonds5

About 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one

5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one (PubChem CID 122192480) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one
PubChem CID122192480
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one
SMILESCc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1
InChIInChI=1S/C20H18O4/c1-14-8-9-19(15(2)10-14)24-20-13-23-17(11-18(20)21)12-22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyWPCQGMBXMCSNCM-UHFFFAOYSA-N
XLogP4.63
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one?
The IUPAC name of 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one (CID 122192480) is 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one?
The canonical SMILES for 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one is Cc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one?
The InChIKey is WPCQGMBXMCSNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-14-8-9-19(15(2)10-14)24-20-13-23-17(11-18(20)21)12-22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3.
What are the key properties of 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one?
5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one has a molecular weight of 322.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one is sourced from PubChem (CID 122192480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).