(2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one

C21H15FO5 — CID 122190156

IUPAC(2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one
SMILESO=C1c2cc(O)cc(O)c2[C@@H](c2ccc(F)cc2)[C@@H]1c1cc(O)cc(O)c1
InChIInChI=1S/C21H15FO5/c22-12-3-1-10(2-4-12)18-19(11-5-13(23)7-14(24)6-11)21(27)16-8-15(25)9-17(26)20(16)18/h1-9,18-19,23-26H/t18-,19-/m0/s1
InChIKeyDIQSTGJEECYYAE-OALUTQOASA-N
MW366.34 g/mol
LogP3.76
Rot. Bonds2

About (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one

(2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one (PubChem CID 122190156) has the molecular formula C21H15FO5 and a molecular weight of 366.34 g/mol. Its IUPAC name is (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one
PubChem CID122190156
Molecular FormulaC21H15FO5
Molecular Weight366.34 g/mol
Exact Mass366.09
IUPAC Name(2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one
SMILESO=C1c2cc(O)cc(O)c2[C@@H](c2ccc(F)cc2)[C@@H]1c1cc(O)cc(O)c1
InChIInChI=1S/C21H15FO5/c22-12-3-1-10(2-4-12)18-19(11-5-13(23)7-14(24)6-11)21(27)16-8-15(25)9-17(26)20(16)18/h1-9,18-19,23-26H/t18-,19-/m0/s1
InChIKeyDIQSTGJEECYYAE-OALUTQOASA-N
XLogP3.76
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one (CID 122190156) is (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one is O=C1c2cc(O)cc(O)c2[C@@H](c2ccc(F)cc2)[C@@H]1c1cc(O)cc(O)c1.
What is the InChIKey of (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one?
The InChIKey is DIQSTGJEECYYAE-OALUTQOASA-N. The full InChI is InChI=1S/C21H15FO5/c22-12-3-1-10(2-4-12)18-19(11-5-13(23)7-14(24)6-11)21(27)16-8-15(25)9-17(26)20(16)18/h1-9,18-19,23-26H/t18-,19-/m0/s1.
What are the key properties of (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one?
(2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one has a molecular weight of 366.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-fluorophenyl)-4,6-dihydroxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 122190156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).