3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one

C27H24O3 — CID 57299730

IUPAC3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one
SMILESO=c1oc(CCc2ccccc2)cc(O)c1C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O3/c28-25-19-23(17-16-20-10-4-1-5-11-20)30-27(29)26(25)24(22-14-8-3-9-15-22)18-21-12-6-2-7-13-21/h1-15,19,24,28H,16-18H2
InChIKeyJBUXCAMSZQFJQZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.51
Rot. Bonds7

About 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one

3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one (PubChem CID 57299730) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one
PubChem CID57299730
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one
SMILESO=c1oc(CCc2ccccc2)cc(O)c1C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O3/c28-25-19-23(17-16-20-10-4-1-5-11-20)30-27(29)26(25)24(22-14-8-3-9-15-22)18-21-12-6-2-7-13-21/h1-15,19,24,28H,16-18H2
InChIKeyJBUXCAMSZQFJQZ-UHFFFAOYSA-N
XLogP5.51
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one (CID 57299730) is 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one is O=c1oc(CCc2ccccc2)cc(O)c1C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one?
The InChIKey is JBUXCAMSZQFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c28-25-19-23(17-16-20-10-4-1-5-11-20)30-27(29)26(25)24(22-14-8-3-9-15-22)18-21-12-6-2-7-13-21/h1-15,19,24,28H,16-18H2.
What are the key properties of 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one?
3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one has a molecular weight of 396.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 57299730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).