2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol

C26H28N2O — CID 24759148

IUPAC2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol
SMILESCC(C)(C)c1ccc(CCCc2nc3ccc(-c4ccccc4O)cc3[nH]2)cc1
InChIInChI=1S/C26H28N2O/c1-26(2,3)20-14-11-18(12-15-20)7-6-10-25-27-22-16-13-19(17-23(22)28-25)21-8-4-5-9-24(21)29/h4-5,8-9,11-17,29H,6-7,10H2,1-3H3,(H,27,28)
InChIKeyIHIAQIQWLGGCKC-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.41
Rot. Bonds5

About 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol

2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol (PubChem CID 24759148) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol.

Molecular Properties

Compound Name2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol
PubChem CID24759148
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol
SMILESCC(C)(C)c1ccc(CCCc2nc3ccc(-c4ccccc4O)cc3[nH]2)cc1
InChIInChI=1S/C26H28N2O/c1-26(2,3)20-14-11-18(12-15-20)7-6-10-25-27-22-16-13-19(17-23(22)28-25)21-8-4-5-9-24(21)29/h4-5,8-9,11-17,29H,6-7,10H2,1-3H3,(H,27,28)
InChIKeyIHIAQIQWLGGCKC-UHFFFAOYSA-N
XLogP6.41
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol?
The IUPAC name of 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol (CID 24759148) is 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol.
What is the SMILES notation for 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol?
The canonical SMILES for 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol is CC(C)(C)c1ccc(CCCc2nc3ccc(-c4ccccc4O)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol?
The InChIKey is IHIAQIQWLGGCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-26(2,3)20-14-11-18(12-15-20)7-6-10-25-27-22-16-13-19(17-23(22)28-25)21-8-4-5-9-24(21)29/h4-5,8-9,11-17,29H,6-7,10H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol?
2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol has a molecular weight of 384.52 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-tert-butylphenyl)propyl]-3H-benzimidazol-5-yl]phenol is sourced from PubChem (CID 24759148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).