1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone

C26H22N4O3 — CID 163884753

About 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 163884753) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone
• PubChem CID: 163884753
• Molecular Formula: C26H22N4O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.17
• IUPAC Name: 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone
• SMILES: CO/C=C1\CC=C(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
• InChI: InChI=1S/C26H22N4O3/c1-32-16-17-6-8-18(9-7-17)23-26(28-15-14-27-23)33-20-12-10-19(11-13-20)24(31)25-29-21-4-2-3-5-22(21)30-25/h2-5,8,10-16H,6-7,9H2,1H3,(H,29,30)/b17-16+
• InChIKey: PWJSVTHNUQYLQO-WUKNDPDISA-N
• XLogP: 5.47
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 163884753) is 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone is CO/C=C1\CC=C(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.

What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

The InChIKey is PWJSVTHNUQYLQO-WUKNDPDISA-N. The full InChI is InChI=1S/C26H22N4O3/c1-32-16-17-6-8-18(9-7-17)23-26(28-15-14-27-23)33-20-12-10-19(11-13-20)24(31)25-29-21-4-2-3-5-22(21)30-25/h2-5,8,10-16H,6-7,9H2,1H3,(H,29,30)/b17-16+.

What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone?

1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 438.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[4-[3-[(4Z)-4-(methoxymethylidene)cyclohexen-1-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 163884753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).