3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C15H9FO5 — CID 162653629

IUPAC3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESO=c1c(F)c(-c2cc(O)c(O)c(O)c2)oc2ccccc12
InChIInChI=1S/C15H9FO5/c16-12-13(19)8-3-1-2-4-11(8)21-15(12)7-5-9(17)14(20)10(18)6-7/h1-6,17-18,20H
InChIKeyBEGAPHOLHQXKCJ-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.72
Rot. Bonds1

About 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one

3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 162653629) has the molecular formula C15H9FO5 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID162653629
Molecular FormulaC15H9FO5
Molecular Weight288.23 g/mol
Exact Mass288.04
IUPAC Name3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESO=c1c(F)c(-c2cc(O)c(O)c(O)c2)oc2ccccc12
InChIInChI=1S/C15H9FO5/c16-12-13(19)8-3-1-2-4-11(8)21-15(12)7-5-9(17)14(20)10(18)6-7/h1-6,17-18,20H
InChIKeyBEGAPHOLHQXKCJ-UHFFFAOYSA-N
XLogP2.72
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 162653629) is 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one is O=c1c(F)c(-c2cc(O)c(O)c(O)c2)oc2ccccc12.
What is the InChIKey of 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is BEGAPHOLHQXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FO5/c16-12-13(19)8-3-1-2-4-11(8)21-15(12)7-5-9(17)14(20)10(18)6-7/h1-6,17-18,20H.
What are the key properties of 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 288.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162653629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).