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

C27H26N2O — CID 24758809

IUPAC1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(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)/b16-11+
InChIKeyCWVYHHGFLJFAPN-LFIBNONCSA-N
MW394.52 g/mol
LogP6.90
Rot. Bonds4

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

1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 24758809) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID24758809
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(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)/b16-11+
InChIKeyCWVYHHGFLJFAPN-LFIBNONCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 24758809) is 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone 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]ethanone?
The InChIKey is CWVYHHGFLJFAPN-LFIBNONCSA-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)/b16-11+.
What are the key properties of 1-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-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-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 24758809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).