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

C36H31FN4O5 — CID 163939556

IUPAC2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESC=CCOc1cc(-c2nc3ccc(-c4nnco4)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C36H31FN4O5/c1-3-16-43-30-18-27(31(37)33(45-20-25-12-8-5-9-13-25)32(30)44-19-24-10-6-4-7-11-24)34-39-28-15-14-26(35-40-38-23-46-35)17-29(28)41(34)36(2)21-42-22-36/h3-15,17-18,23H,1,16,19-22H2,2H3
InChIKeyRPVCWGBZAWKGMS-UHFFFAOYSA-N
MW618.67 g/mol
LogP7.36
Rot. Bonds12

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

2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole (PubChem CID 163939556) has the molecular formula C36H31FN4O5 and a molecular weight of 618.67 g/mol. Its IUPAC name is 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
PubChem CID163939556
Molecular FormulaC36H31FN4O5
Molecular Weight618.67 g/mol
Exact Mass618.23
IUPAC Name2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESC=CCOc1cc(-c2nc3ccc(-c4nnco4)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C36H31FN4O5/c1-3-16-43-30-18-27(31(37)33(45-20-25-12-8-5-9-13-25)32(30)44-19-24-10-6-4-7-11-24)34-39-28-15-14-26(35-40-38-23-46-35)17-29(28)41(34)36(2)21-42-22-36/h3-15,17-18,23H,1,16,19-22H2,2H3
InChIKeyRPVCWGBZAWKGMS-UHFFFAOYSA-N
XLogP7.36
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole (CID 163939556) is 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole is C=CCOc1cc(-c2nc3ccc(-c4nnco4)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is RPVCWGBZAWKGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O5/c1-3-16-43-30-18-27(31(37)33(45-20-25-12-8-5-9-13-25)32(30)44-19-24-10-6-4-7-11-24)34-39-28-15-14-26(35-40-38-23-46-35)17-29(28)41(34)36(2)21-42-22-36/h3-15,17-18,23H,1,16,19-22H2,2H3.
What are the key properties of 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole?
2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 618.67 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 163939556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).