3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one

C15H12O5 — CID 67630595

IUPAC3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one
SMILESO=C1Oc2cccc(O)c2C(O)(c2ccccc2)C1O
InChIInChI=1S/C15H12O5/c16-10-7-4-8-11-12(10)15(19,13(17)14(18)20-11)9-5-2-1-3-6-9/h1-8,13,16-17,19H
InChIKeyXYVXYNXEDKSBRA-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.91
Rot. Bonds1

About 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one

3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one (PubChem CID 67630595) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one
PubChem CID67630595
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one
SMILESO=C1Oc2cccc(O)c2C(O)(c2ccccc2)C1O
InChIInChI=1S/C15H12O5/c16-10-7-4-8-11-12(10)15(19,13(17)14(18)20-11)9-5-2-1-3-6-9/h1-8,13,16-17,19H
InChIKeyXYVXYNXEDKSBRA-UHFFFAOYSA-N
XLogP0.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one?
The IUPAC name of 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one (CID 67630595) is 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one?
The canonical SMILES for 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one is O=C1Oc2cccc(O)c2C(O)(c2ccccc2)C1O.
What is the InChIKey of 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one?
The InChIKey is XYVXYNXEDKSBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c16-10-7-4-8-11-12(10)15(19,13(17)14(18)20-11)9-5-2-1-3-6-9/h1-8,13,16-17,19H.
What are the key properties of 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one?
3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one has a molecular weight of 272.26 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-4-phenyl-3H-chromen-2-one is sourced from PubChem (CID 67630595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).