4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C27H26O3 — CID 54721609

IUPAC4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1ccccc1CC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26O3/c1-20-10-8-9-13-22(20)18-24-25(28)19-27(30-26(24)29,23-14-6-3-7-15-23)17-16-21-11-4-2-5-12-21/h2-15,28H,16-19H2,1H3
InChIKeyZJSPWBLIOHKCRV-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.82
Rot. Bonds6

About 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54721609) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54721609
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1ccccc1CC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26O3/c1-20-10-8-9-13-22(20)18-24-25(28)19-27(30-26(24)29,23-14-6-3-7-15-23)17-16-21-11-4-2-5-12-21/h2-15,28H,16-19H2,1H3
InChIKeyZJSPWBLIOHKCRV-UHFFFAOYSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54721609) is 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is Cc1ccccc1CC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is ZJSPWBLIOHKCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-20-10-8-9-13-22(20)18-24-25(28)19-27(30-26(24)29,23-14-6-3-7-15-23)17-16-21-11-4-2-5-12-21/h2-15,28H,16-19H2,1H3.
What are the key properties of 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 398.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54721609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).