3-benzyl-4,5-dihydroxychromen-2-one

C16H12O4 — CID 54686605

IUPAC3-benzyl-4,5-dihydroxychromen-2-one
SMILESO=c1oc2cccc(O)c2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O4/c17-12-7-4-8-13-14(12)15(18)11(16(19)20-13)9-10-5-2-1-3-6-10/h1-8,17-18H,9H2
InChIKeySLSNVVVTKCREAW-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.80
Rot. Bonds2

About 3-benzyl-4,5-dihydroxychromen-2-one

3-benzyl-4,5-dihydroxychromen-2-one (PubChem CID 54686605) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-benzyl-4,5-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-benzyl-4,5-dihydroxychromen-2-one
PubChem CID54686605
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-benzyl-4,5-dihydroxychromen-2-one
SMILESO=c1oc2cccc(O)c2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O4/c17-12-7-4-8-13-14(12)15(18)11(16(19)20-13)9-10-5-2-1-3-6-10/h1-8,17-18H,9H2
InChIKeySLSNVVVTKCREAW-UHFFFAOYSA-N
XLogP2.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4,5-dihydroxychromen-2-one?
The IUPAC name of 3-benzyl-4,5-dihydroxychromen-2-one (CID 54686605) is 3-benzyl-4,5-dihydroxychromen-2-one.
What is the SMILES notation for 3-benzyl-4,5-dihydroxychromen-2-one?
The canonical SMILES for 3-benzyl-4,5-dihydroxychromen-2-one is O=c1oc2cccc(O)c2c(O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4,5-dihydroxychromen-2-one?
The InChIKey is SLSNVVVTKCREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-12-7-4-8-13-14(12)15(18)11(16(19)20-13)9-10-5-2-1-3-6-10/h1-8,17-18H,9H2.
What are the key properties of 3-benzyl-4,5-dihydroxychromen-2-one?
3-benzyl-4,5-dihydroxychromen-2-one has a molecular weight of 268.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dihydroxychromen-2-one is sourced from PubChem (CID 54686605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).