5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

C22H25FN2O4 — CID 10200992

IUPAC5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)n(C)c(=O)n4C)c2)CCOCC1
InChIInChI=1S/C22H25FN2O4/c1-24-19-5-4-15(10-20(19)25(2)21(24)26)14-29-18-12-16(11-17(23)13-18)22(27-3)6-8-28-9-7-22/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyIDPBUVZSNZBYNP-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.25
Rot. Bonds5

About 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 10200992) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID10200992
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)n(C)c(=O)n4C)c2)CCOCC1
InChIInChI=1S/C22H25FN2O4/c1-24-19-5-4-15(10-20(19)25(2)21(24)26)14-29-18-12-16(11-17(23)13-18)22(27-3)6-8-28-9-7-22/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyIDPBUVZSNZBYNP-UHFFFAOYSA-N
XLogP3.25
TPSA54.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (CID 10200992) is 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is COC1(c2cc(F)cc(OCc3ccc4c(c3)n(C)c(=O)n4C)c2)CCOCC1.
What is the InChIKey of 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is IDPBUVZSNZBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-24-19-5-4-15(10-20(19)25(2)21(24)26)14-29-18-12-16(11-17(23)13-18)22(27-3)6-8-28-9-7-22/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 400.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 10200992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).