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

C26H22N2O4 — CID 10224313

IUPAC2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)cc1
InChIInChI=1S/C26H22N2O4/c1-26(2,3)17-7-4-14(5-8-17)20-10-11-21(32-20)24-27-18-9-6-15-12-16(25(30)31)13-19(29)22(15)23(18)28-24/h4-13,29H,1-3H3,(H,27,28)(H,30,31)
InChIKeyAFIXYXZIEDFJSQ-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.34
Rot. Bonds3

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

2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 10224313) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID10224313
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)cc1
InChIInChI=1S/C26H22N2O4/c1-26(2,3)17-7-4-14(5-8-17)20-10-11-21(32-20)24-27-18-9-6-15-12-16(25(30)31)13-19(29)22(15)23(18)28-24/h4-13,29H,1-3H3,(H,27,28)(H,30,31)
InChIKeyAFIXYXZIEDFJSQ-UHFFFAOYSA-N
XLogP6.34
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.34
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)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 10224313) is 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is CC(C)(C)c1ccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is AFIXYXZIEDFJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-26(2,3)17-7-4-14(5-8-17)20-10-11-21(32-20)24-27-18-9-6-15-12-16(25(30)31)13-19(29)22(15)23(18)28-24/h4-13,29H,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
2-[5-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 6.34, 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)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 10224313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).