4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one

C20H22O4 — CID 23466030

IUPAC4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one
SMILESCC1(O)CC(=O)OC(CCc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C20H22O4/c1-20(22)13-18(24-19(21)14-20)12-9-15-7-10-17(11-8-15)23-16-5-3-2-4-6-16/h2-8,10-11,18,22H,9,12-14H2,1H3
InChIKeyNQEUSLHEDFQDMM-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.87
Rot. Bonds5

About 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one

4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one (PubChem CID 23466030) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one
PubChem CID23466030
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one
SMILESCC1(O)CC(=O)OC(CCc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C20H22O4/c1-20(22)13-18(24-19(21)14-20)12-9-15-7-10-17(11-8-15)23-16-5-3-2-4-6-16/h2-8,10-11,18,22H,9,12-14H2,1H3
InChIKeyNQEUSLHEDFQDMM-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one?
The IUPAC name of 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one (CID 23466030) is 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one.
What is the SMILES notation for 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one?
The canonical SMILES for 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one is CC1(O)CC(=O)OC(CCc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one?
The InChIKey is NQEUSLHEDFQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(22)13-18(24-19(21)14-20)12-9-15-7-10-17(11-8-15)23-16-5-3-2-4-6-16/h2-8,10-11,18,22H,9,12-14H2,1H3.
What are the key properties of 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one?
4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one has a molecular weight of 326.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-6-[2-(4-phenoxyphenyl)ethyl]oxan-2-one is sourced from PubChem (CID 23466030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).