5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid

C28H24F2O9 — CID 159972575

IUPAC5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid
SMILESO=C(Cc1ccc(O)cc1)c1c(O)cc(O)cc1F.O=C(O)Cc1ccc(O)cc1.Oc1cc(O)cc(F)c1
InChIInChI=1S/C14H11FO4.C8H8O3.C6H5FO2/c15-11-6-10(17)7-13(19)14(11)12(18)5-8-1-3-9(16)4-2-8;9-7-3-1-6(2-4-7)5-8(10)11;7-4-1-5(8)3-6(9)2-4/h1-4,6-7,16-17,19H,5H2;1-4,9H,5H2,(H,10,11);1-3,8-9H
InChIKeyOESVUSFCKJNXNS-UHFFFAOYSA-N
MW542.49 g/mol
LogP4.62
Rot. Bonds5

About 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid

5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid (PubChem CID 159972575) has the molecular formula C28H24F2O9 and a molecular weight of 542.49 g/mol. Its IUPAC name is 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid
PubChem CID159972575
Molecular FormulaC28H24F2O9
Molecular Weight542.49 g/mol
Exact Mass542.14
IUPAC Name5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid
SMILESO=C(Cc1ccc(O)cc1)c1c(O)cc(O)cc1F.O=C(O)Cc1ccc(O)cc1.Oc1cc(O)cc(F)c1
InChIInChI=1S/C14H11FO4.C8H8O3.C6H5FO2/c15-11-6-10(17)7-13(19)14(11)12(18)5-8-1-3-9(16)4-2-8;9-7-3-1-6(2-4-7)5-8(10)11;7-4-1-5(8)3-6(9)2-4/h1-4,6-7,16-17,19H,5H2;1-4,9H,5H2,(H,10,11);1-3,8-9H
InChIKeyOESVUSFCKJNXNS-UHFFFAOYSA-N
XLogP4.62
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 54.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid (CID 159972575) is 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid is O=C(Cc1ccc(O)cc1)c1c(O)cc(O)cc1F.O=C(O)Cc1ccc(O)cc1.Oc1cc(O)cc(F)c1.
What is the InChIKey of 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid?
The InChIKey is OESVUSFCKJNXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4.C8H8O3.C6H5FO2/c15-11-6-10(17)7-13(19)14(11)12(18)5-8-1-3-9(16)4-2-8;9-7-3-1-6(2-4-7)5-8(10)11;7-4-1-5(8)3-6(9)2-4/h1-4,6-7,16-17,19H,5H2;1-4,9H,5H2,(H,10,11);1-3,8-9H.
What are the key properties of 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid?
5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid has a molecular weight of 542.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorobenzene-1,3-diol;1-(2-fluoro-4,6-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone;2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 159972575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).