3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one

C18H16O3 — CID 54736428

IUPAC3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
InChIInChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyXYLBSWJPINWPSC-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.71
Rot. Bonds2

About 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one

3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one (PubChem CID 54736428) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one
PubChem CID54736428
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
InChIInChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyXYLBSWJPINWPSC-UHFFFAOYSA-N
XLogP3.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one (CID 54736428) is 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C.
What is the InChIKey of 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one?
The InChIKey is XYLBSWJPINWPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3.
What are the key properties of 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one?
3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one is sourced from PubChem (CID 54736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).