2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one

C15H8F2O5 — CID 18345210

IUPAC2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(F)cc(F)cc12
InChIInChI=1S/C15H8F2O5/c16-7-4-8-12(20)13(21)14(22-15(8)9(17)5-7)6-1-2-10(18)11(19)3-6/h1-5,18-19,21H
InChIKeyNKUHCVSELHPGKK-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.86
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one (PubChem CID 18345210) has the molecular formula C15H8F2O5 and a molecular weight of 306.22 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one
PubChem CID18345210
Molecular FormulaC15H8F2O5
Molecular Weight306.22 g/mol
Exact Mass306.03
IUPAC Name2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(F)cc(F)cc12
InChIInChI=1S/C15H8F2O5/c16-7-4-8-12(20)13(21)14(22-15(8)9(17)5-7)6-1-2-10(18)11(19)3-6/h1-5,18-19,21H
InChIKeyNKUHCVSELHPGKK-UHFFFAOYSA-N
XLogP2.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.86
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 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one (CID 18345210) is 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(F)cc(F)cc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one?
The InChIKey is NKUHCVSELHPGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2O5/c16-7-4-8-12(20)13(21)14(22-15(8)9(17)5-7)6-1-2-10(18)11(19)3-6/h1-5,18-19,21H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one?
2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one has a molecular weight of 306.22 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-6,8-difluoro-3-hydroxychromen-4-one is sourced from PubChem (CID 18345210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).