9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid

C23H13F3N2O4 — CID 22566654

IUPAC9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(ccc3[nH]c(-c4ccc(-c5ccc(C(F)(F)F)cc5)o4)nc32)c1
InChIInChI=1S/C23H13F3N2O4/c24-23(25,26)14-4-1-11(2-5-14)17-7-8-18(32-17)21-27-15-6-3-12-9-13(22(30)31)10-16(29)19(12)20(15)28-21/h1-10,29H,(H,27,28)(H,30,31)
InChIKeyVHVGKHMMCSHNKO-UHFFFAOYSA-N
MW438.36 g/mol
LogP6.07
Rot. Bonds3

About 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid

9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 22566654) has the molecular formula C23H13F3N2O4 and a molecular weight of 438.36 g/mol. Its IUPAC name is 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID22566654
Molecular FormulaC23H13F3N2O4
Molecular Weight438.36 g/mol
Exact Mass438.08
IUPAC Name9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(ccc3[nH]c(-c4ccc(-c5ccc(C(F)(F)F)cc5)o4)nc32)c1
InChIInChI=1S/C23H13F3N2O4/c24-23(25,26)14-4-1-11(2-5-14)17-7-8-18(32-17)21-27-15-6-3-12-9-13(22(30)31)10-16(29)19(12)20(15)28-21/h1-10,29H,(H,27,28)(H,30,31)
InChIKeyVHVGKHMMCSHNKO-UHFFFAOYSA-N
XLogP6.07
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 22566654) is 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid is O=C(O)c1cc(O)c2c(ccc3[nH]c(-c4ccc(-c5ccc(C(F)(F)F)cc5)o4)nc32)c1.
What is the InChIKey of 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is VHVGKHMMCSHNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O4/c24-23(25,26)14-4-1-11(2-5-14)17-7-8-18(32-17)21-27-15-6-3-12-9-13(22(30)31)10-16(29)19(12)20(15)28-21/h1-10,29H,(H,27,28)(H,30,31).
What are the key properties of 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 438.36 g/mol, XLogP of 6.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 22566654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).