3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one

C18H16O3 — CID 141286968

IUPAC3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one
SMILESCc1ccc(CCc2ccc3occ(O)c(=O)c3c2)cc1
InChIInChI=1S/C18H16O3/c1-12-2-4-13(5-3-12)6-7-14-8-9-17-15(10-14)18(20)16(19)11-21-17/h2-5,8-11,19H,6-7H2,1H3
InChIKeyKRLSLUYEUMXEII-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.59
Rot. Bonds3

About 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one

3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one (PubChem CID 141286968) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one
PubChem CID141286968
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one
SMILESCc1ccc(CCc2ccc3occ(O)c(=O)c3c2)cc1
InChIInChI=1S/C18H16O3/c1-12-2-4-13(5-3-12)6-7-14-8-9-17-15(10-14)18(20)16(19)11-21-17/h2-5,8-11,19H,6-7H2,1H3
InChIKeyKRLSLUYEUMXEII-UHFFFAOYSA-N
XLogP3.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one?
The IUPAC name of 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one (CID 141286968) is 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one.
What is the SMILES notation for 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one?
The canonical SMILES for 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one is Cc1ccc(CCc2ccc3occ(O)c(=O)c3c2)cc1.
What is the InChIKey of 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one?
The InChIKey is KRLSLUYEUMXEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12-2-4-13(5-3-12)6-7-14-8-9-17-15(10-14)18(20)16(19)11-21-17/h2-5,8-11,19H,6-7H2,1H3.
What are the key properties of 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one?
3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one has a molecular weight of 280.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[2-(4-methylphenyl)ethyl]chromen-4-one is sourced from PubChem (CID 141286968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).