1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol

C27H28N2O — CID 24758810

IUPAC1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C27H28N2O/c1-18(30)22-7-5-6-8-23(22)20-12-15-24-25(17-20)29-26(28-24)16-11-19-9-13-21(14-10-19)27(2,3)4/h5-18,30H,1-4H3,(H,28,29)/b16-11+
InChIKeyJOVJTERTKUPLKL-LFIBNONCSA-N
MW396.53 g/mol
LogP6.75
Rot. Bonds4

About 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol

1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol (PubChem CID 24758810) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
PubChem CID24758810
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C27H28N2O/c1-18(30)22-7-5-6-8-23(22)20-12-15-24-25(17-20)29-26(28-24)16-11-19-9-13-21(14-10-19)27(2,3)4/h5-18,30H,1-4H3,(H,28,29)/b16-11+
InChIKeyJOVJTERTKUPLKL-LFIBNONCSA-N
XLogP6.75
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol (CID 24758810) is 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol is CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The InChIKey is JOVJTERTKUPLKL-LFIBNONCSA-N. The full InChI is InChI=1S/C27H28N2O/c1-18(30)22-7-5-6-8-23(22)20-12-15-24-25(17-20)29-26(28-24)16-11-19-9-13-21(14-10-19)27(2,3)4/h5-18,30H,1-4H3,(H,28,29)/b16-11+.
What are the key properties of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol has a molecular weight of 396.53 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 24758810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).