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

C27H23N3O3 — CID 10203452

IUPAC2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cncc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C27H23N3O3/c1-27(2,3)20-7-4-15(5-8-20)18-11-19(14-28-13-18)25-29-21-9-6-16-10-17(26(32)33)12-22(31)23(16)24(21)30-25/h4-14,31H,1-3H3,(H,29,30)(H,32,33)
InChIKeyAGWRYRHIQJXNLW-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.15
Rot. Bonds3

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

2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 10203452) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID10203452
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cncc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C27H23N3O3/c1-27(2,3)20-7-4-15(5-8-20)18-11-19(14-28-13-18)25-29-21-9-6-16-10-17(26(32)33)12-22(31)23(16)24(21)30-25/h4-14,31H,1-3H3,(H,29,30)(H,32,33)
InChIKeyAGWRYRHIQJXNLW-UHFFFAOYSA-N
XLogP6.15
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 10203452) is 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is CC(C)(C)c1ccc(-c2cncc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is AGWRYRHIQJXNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-27(2,3)20-7-4-15(5-8-20)18-11-19(14-28-13-18)25-29-21-9-6-16-10-17(26(32)33)12-22(31)23(16)24(21)30-25/h4-14,31H,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 6.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 10203452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).