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

C26H16F4N2O3 — CID 69441752

IUPAC3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(-c2ccc(-c3ccccc3)c(F)c2)c(O)cc1O
InChIInChI=1S/C26H16F4N2O3/c27-19-10-15(6-8-17(19)14-4-2-1-3-5-14)18-12-22(24(34)13-23(18)33)32-21-9-7-16(26(28,29)30)11-20(21)31-25(32)35/h1-13,33-34H,(H,31,35)
InChIKeyKJANBZJSJCKKPN-UHFFFAOYSA-N
MW480.42 g/mol
LogP6.22
Rot. Bonds3

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

3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 69441752) has the molecular formula C26H16F4N2O3 and a molecular weight of 480.42 g/mol. Its IUPAC name is 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID69441752
Molecular FormulaC26H16F4N2O3
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(-c2ccc(-c3ccccc3)c(F)c2)c(O)cc1O
InChIInChI=1S/C26H16F4N2O3/c27-19-10-15(6-8-17(19)14-4-2-1-3-5-14)18-12-22(24(34)13-23(18)33)32-21-9-7-16(26(28,29)30)11-20(21)31-25(32)35/h1-13,33-34H,(H,31,35)
InChIKeyKJANBZJSJCKKPN-UHFFFAOYSA-N
XLogP6.22
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 69441752) is 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(-c2ccc(-c3ccccc3)c(F)c2)c(O)cc1O.
What is the InChIKey of 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is KJANBZJSJCKKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N2O3/c27-19-10-15(6-8-17(19)14-4-2-1-3-5-14)18-12-22(24(34)13-23(18)33)32-21-9-7-16(26(28,29)30)11-20(21)31-25(32)35/h1-13,33-34H,(H,31,35).
What are the key properties of 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 480.42 g/mol, XLogP of 6.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 69441752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).