3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one

C21H14ClF3N2O3 — CID 69444285

IUPAC3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCc1ccc(-c2cc(-n3c(=O)[nH]c4cc(C(F)(F)F)ccc43)c(O)cc2O)cc1Cl
InChIInChI=1S/C21H14ClF3N2O3/c1-10-2-3-11(6-14(10)22)13-8-17(19(29)9-18(13)28)27-16-5-4-12(21(23,24)25)7-15(16)26-20(27)30/h2-9,28-29H,1H3,(H,26,30)
InChIKeyFMYIYMNJUXGIPP-UHFFFAOYSA-N
MW434.80 g/mol
LogP5.38
Rot. Bonds2

About 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 69444285) has the molecular formula C21H14ClF3N2O3 and a molecular weight of 434.80 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID69444285
Molecular FormulaC21H14ClF3N2O3
Molecular Weight434.80 g/mol
Exact Mass434.06
IUPAC Name3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCc1ccc(-c2cc(-n3c(=O)[nH]c4cc(C(F)(F)F)ccc43)c(O)cc2O)cc1Cl
InChIInChI=1S/C21H14ClF3N2O3/c1-10-2-3-11(6-14(10)22)13-8-17(19(29)9-18(13)28)27-16-5-4-12(21(23,24)25)7-15(16)26-20(27)30/h2-9,28-29H,1H3,(H,26,30)
InChIKeyFMYIYMNJUXGIPP-UHFFFAOYSA-N
XLogP5.38
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 69444285) is 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is Cc1ccc(-c2cc(-n3c(=O)[nH]c4cc(C(F)(F)F)ccc43)c(O)cc2O)cc1Cl.
What is the InChIKey of 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is FMYIYMNJUXGIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3/c1-10-2-3-11(6-14(10)22)13-8-17(19(29)9-18(13)28)27-16-5-4-12(21(23,24)25)7-15(16)26-20(27)30/h2-9,28-29H,1H3,(H,26,30).
What are the key properties of 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 434.80 g/mol, XLogP of 5.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 69444285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).