2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole

C30H20N2O — CID 139220493

IUPAC2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole
SMILESCc1ccc(C#Cc2c(-c3ccccc3)oc3ccc(-c4nc5ccccc5[nH]4)cc23)cc1
InChIInChI=1S/C30H20N2O/c1-20-11-13-21(14-12-20)15-17-24-25-19-23(30-31-26-9-5-6-10-27(26)32-30)16-18-28(25)33-29(24)22-7-3-2-4-8-22/h2-14,16,18-19H,1H3,(H,31,32)
InChIKeyFICDNISDVMAPCT-UHFFFAOYSA-N
MW424.50 g/mol
LogP7.35
Rot. Bonds2

About 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole

2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole (PubChem CID 139220493) has the molecular formula C30H20N2O and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole
PubChem CID139220493
Molecular FormulaC30H20N2O
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole
SMILESCc1ccc(C#Cc2c(-c3ccccc3)oc3ccc(-c4nc5ccccc5[nH]4)cc23)cc1
InChIInChI=1S/C30H20N2O/c1-20-11-13-21(14-12-20)15-17-24-25-19-23(30-31-26-9-5-6-10-27(26)32-30)16-18-28(25)33-29(24)22-7-3-2-4-8-22/h2-14,16,18-19H,1H3,(H,31,32)
InChIKeyFICDNISDVMAPCT-UHFFFAOYSA-N
XLogP7.35
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
CID 459929
4-{5-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2-furyl}benzoic acid
CID 5721447
4-[4-[8-[2-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]phenol
CID 135403990
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-4-propoxybenzamide
CID 2718165
Fgi-103
CID 5477931
2-(4-p-Tolyloxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 9902666
2-[4-(3,4-Dimethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10108984
2-[4-(Naphthalen-2-yloxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10293093
2-(4-phenoxyphenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11236100
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4''-methoxybiphenyl-4-yl)methanone
CID 44565808
N-(3,4-dimethylphenyl)-2-(4-methoxy-2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965566
2-[5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]furan-2-yl]-1H-benzimidazole
CID 3007934

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole (CID 139220493) is 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole is Cc1ccc(C#Cc2c(-c3ccccc3)oc3ccc(-c4nc5ccccc5[nH]4)cc23)cc1.
What is the InChIKey of 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole?
The InChIKey is FICDNISDVMAPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O/c1-20-11-13-21(14-12-20)15-17-24-25-19-23(30-31-26-9-5-6-10-27(26)32-30)16-18-28(25)33-29(24)22-7-3-2-4-8-22/h2-14,16,18-19H,1H3,(H,31,32).
What are the key properties of 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole?
2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole has a molecular weight of 424.50 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole is sourced from PubChem (CID 139220493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).