phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate

C35H30N4O2 — CID 68991535

About phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate

phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate (PubChem CID 68991535) has the molecular formula C35H30N4O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate.

Molecular Properties

• Compound Name: phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate
• PubChem CID: 68991535
• Molecular Formula: C35H30N4O2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.24
• IUPAC Name: phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(C#CC(=O)Oc2ccccc2)cc1
• InChI: InChI=1S/C35H30N4O2/c1-4-10-32-37-34-24(2)21-27(35-36-29-13-8-9-14-30(29)38(35)3)22-31(34)39(32)23-26-17-15-25(16-18-26)19-20-33(40)41-28-11-6-5-7-12-28/h5-9,11-18,21-22H,4,10,23H2,1-3H3
• InChIKey: GFJGWLQGCNWNBX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate?

The IUPAC name of phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate (CID 68991535) is phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate.

What is the SMILES notation for phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate?

The canonical SMILES for phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(C#CC(=O)Oc2ccccc2)cc1.

What is the InChIKey of phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate?

The InChIKey is GFJGWLQGCNWNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O2/c1-4-10-32-37-34-24(2)21-27(35-36-29-13-8-9-14-30(29)38(35)3)22-31(34)39(32)23-26-17-15-25(16-18-26)19-20-33(40)41-28-11-6-5-7-12-28/h5-9,11-18,21-22H,4,10,23H2,1-3H3.

What are the key properties of phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate?

phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate has a molecular weight of 538.65 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]prop-2-ynoate is sourced from PubChem (CID 68991535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).