2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid

C28H23FN2O3 — CID 10139038

IUPAC2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(F)c(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C28H23FN2O3/c1-28(2,3)19-8-4-15(5-9-19)16-6-10-21(29)20(13-16)26-30-22-11-7-17-12-18(27(33)34)14-23(32)24(17)25(22)31-26/h4-14,32H,1-3H3,(H,30,31)(H,33,34)
InChIKeyBZFLTSNUYALYDP-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.89
Rot. Bonds3

About 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid

2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 10139038) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID10139038
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(F)c(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C28H23FN2O3/c1-28(2,3)19-8-4-15(5-9-19)16-6-10-21(29)20(13-16)26-30-22-11-7-17-12-18(27(33)34)14-23(32)24(17)25(22)31-26/h4-14,32H,1-3H3,(H,30,31)(H,33,34)
InChIKeyBZFLTSNUYALYDP-UHFFFAOYSA-N
XLogP6.89
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 10139038) is 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is CC(C)(C)c1ccc(-c2ccc(F)c(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is BZFLTSNUYALYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3/c1-28(2,3)19-8-4-15(5-9-19)16-6-10-21(29)20(13-16)26-30-22-11-7-17-12-18(27(33)34)14-23(32)24(17)25(22)31-26/h4-14,32H,1-3H3,(H,30,31)(H,33,34).
What are the key properties of 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 454.50 g/mol, XLogP of 6.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 10139038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).