9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

C24H15F3N2O6 — CID 135547900

IUPAC9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(O)c2c(ccc3[nH]c(-c4ccc5ccccc5c4O)nc32)c1
InChIInChI=1S/C22H14N2O4.C2HF3O2/c25-17-10-13(22(27)28)9-12-6-8-16-19(18(12)17)24-21(23-16)15-7-5-11-3-1-2-4-14(11)20(15)26;3-2(4,5)1(6)7/h1-10,25-26H,(H,23,24)(H,27,28);(H,6,7)
InChIKeyAOWUASXGYDUMKM-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.28
Rot. Bonds2

About 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135547900) has the molecular formula C24H15F3N2O6 and a molecular weight of 484.39 g/mol. Its IUPAC name is 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135547900
Molecular FormulaC24H15F3N2O6
Molecular Weight484.39 g/mol
Exact Mass484.09
IUPAC Name9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(O)c2c(ccc3[nH]c(-c4ccc5ccccc5c4O)nc32)c1
InChIInChI=1S/C22H14N2O4.C2HF3O2/c25-17-10-13(22(27)28)9-12-6-8-16-19(18(12)17)24-21(23-16)15-7-5-11-3-1-2-4-14(11)20(15)26;3-2(4,5)1(6)7/h1-10,25-26H,(H,23,24)(H,27,28);(H,6,7)
InChIKeyAOWUASXGYDUMKM-UHFFFAOYSA-N
XLogP5.28
TPSA143.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135547900) is 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(O)c2c(ccc3[nH]c(-c4ccc5ccccc5c4O)nc32)c1.
What is the InChIKey of 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AOWUASXGYDUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4.C2HF3O2/c25-17-10-13(22(27)28)9-12-6-8-16-19(18(12)17)24-21(23-16)15-7-5-11-3-1-2-4-14(11)20(15)26;3-2(4,5)1(6)7/h1-10,25-26H,(H,23,24)(H,27,28);(H,6,7).
What are the key properties of 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 484.39 g/mol, XLogP of 5.28, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-(1-hydroxynaphthalen-2-yl)-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135547900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).