2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole

C34H29FN4O5 — CID 162531047

About 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole

2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole (PubChem CID 162531047) has the molecular formula C34H29FN4O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
• PubChem CID: 162531047
• Molecular Formula: C34H29FN4O5
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.21
• IUPAC Name: 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
• SMILES: COc1cc(-c2nc3cc(-c4nnco4)ccc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
• InChI: InChI=1S/C34H29FN4O5/c1-34(19-41-20-34)39-27-14-13-24(33-38-36-21-44-33)15-26(27)37-32(39)25-16-28(40-2)30(42-17-22-9-5-3-6-10-22)31(29(25)35)43-18-23-11-7-4-8-12-23/h3-16,21H,17-20H2,1-2H3
• InChIKey: XZQFIKUOBVTBAP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 93.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole (CID 162531047) is 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole is COc1cc(-c2nc3cc(-c4nnco4)ccc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1.

What is the InChIKey of 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?

The InChIKey is XZQFIKUOBVTBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O5/c1-34(19-41-20-34)39-27-14-13-24(33-38-36-21-44-33)15-26(27)37-32(39)25-16-28(40-2)30(42-17-22-9-5-3-6-10-22)31(29(25)35)43-18-23-11-7-4-8-12-23/h3-16,21H,17-20H2,1-2H3.

What are the key properties of 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?

2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 592.63 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 162531047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).