4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one

C20H17F3N2O5 — CID 123173161

IUPAC4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one
SMILESO=C1C(c2cccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)c2)OC(CO)C(O)C1O
InChIInChI=1S/C20H17F3N2O5/c21-20(22,23)11-5-2-6-12-14(11)25-19(24-12)10-4-1-3-9(7-10)18-17(29)16(28)15(27)13(8-26)30-18/h1-7,13,15-16,18,26-28H,8H2,(H,24,25)
InChIKeyWSSCUZZUKFLJFX-UHFFFAOYSA-N
MW422.36 g/mol
LogP1.97
Rot. Bonds3

About 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one

4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one (PubChem CID 123173161) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one.

Molecular Properties

Compound Name4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one
PubChem CID123173161
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one
SMILESO=C1C(c2cccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)c2)OC(CO)C(O)C1O
InChIInChI=1S/C20H17F3N2O5/c21-20(22,23)11-5-2-6-12-14(11)25-19(24-12)10-4-1-3-9(7-10)18-17(29)16(28)15(27)13(8-26)30-18/h1-7,13,15-16,18,26-28H,8H2,(H,24,25)
InChIKeyWSSCUZZUKFLJFX-UHFFFAOYSA-N
XLogP1.97
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one?
The IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one (CID 123173161) is 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one.
What is the SMILES notation for 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one?
The canonical SMILES for 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one is O=C1C(c2cccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)c2)OC(CO)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one?
The InChIKey is WSSCUZZUKFLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c21-20(22,23)11-5-2-6-12-14(11)25-19(24-12)10-4-1-3-9(7-10)18-17(29)16(28)15(27)13(8-26)30-18/h1-7,13,15-16,18,26-28H,8H2,(H,24,25).
What are the key properties of 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one?
4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one has a molecular weight of 422.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]oxan-3-one is sourced from PubChem (CID 123173161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).