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

C27H26N2O — CID 67164172

IUPAC1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C27H26N2O/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/h5-17H,1-4H3,(H,28,29)
InChIKeyCWVYHHGFLJFAPN-UHFFFAOYSA-N
MW394.52 g/mol
LogP6.90
Rot. Bonds4

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

1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 67164172) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID67164172
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C27H26N2O/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/h5-17H,1-4H3,(H,28,29)
InChIKeyCWVYHHGFLJFAPN-UHFFFAOYSA-N
XLogP6.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 58381135
N-[4-[(E)-2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 58381560
2-[2-(4-tert-butylphenyl)ethenyl]-6-phenyl-1H-benzimidazole
CID 141198504
2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24759485
2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165165
1-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[(E)-2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 123699929
N-[4-[(E)-2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide;2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 160544602
N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 53341464
N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide
CID 59008100
N-methyl-2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165114
2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol
CID 59008087
6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
CID 59007890

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 67164172) is 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(C(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is CWVYHHGFLJFAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/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/h5-17H,1-4H3,(H,28,29).
What are the key properties of 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 67164172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).