2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole

C24H22N2OS — CID 72703282

IUPAC2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole
SMILESC(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H22N2OS/c1-2-9-20(10-3-1)18-27-21-15-13-19(14-16-21)8-6-7-17-28-24-25-22-11-4-5-12-23(22)26-24/h1-6,8-16H,7,17-18H2,(H,25,26)/b8-6+
InChIKeyARKZXDNHSWSMFO-SOFGYWHQSA-N
MW386.52 g/mol
LogP6.34
Rot. Bonds8

About 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole

2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole (PubChem CID 72703282) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole
PubChem CID72703282
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole
SMILESC(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H22N2OS/c1-2-9-20(10-3-1)18-27-21-15-13-19(14-16-21)8-6-7-17-28-24-25-22-11-4-5-12-23(22)26-24/h1-6,8-16H,7,17-18H2,(H,25,26)/b8-6+
InChIKeyARKZXDNHSWSMFO-SOFGYWHQSA-N
XLogP6.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole?
The IUPAC name of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole (CID 72703282) is 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole is C(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole?
The InChIKey is ARKZXDNHSWSMFO-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-2-9-20(10-3-1)18-27-21-15-13-19(14-16-21)8-6-7-17-28-24-25-22-11-4-5-12-23(22)26-24/h1-6,8-16H,7,17-18H2,(H,25,26)/b8-6+.
What are the key properties of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole?
2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole has a molecular weight of 386.52 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole is sourced from PubChem (CID 72703282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).