5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

C24H27FN2O5 — CID 10181859

IUPAC5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(COc3cc(F)cc(C4(O)CCC5(CC4)OCCO5)c3)ccc21
InChIInChI=1S/C24H27FN2O5/c1-26-20-4-3-16(11-21(20)27(2)22(26)28)15-30-19-13-17(12-18(25)14-19)23(29)5-7-24(8-6-23)31-9-10-32-24/h3-4,11-14,29H,5-10,15H2,1-2H3
InChIKeyGZVMKEOEWBJILU-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.10
Rot. Bonds4

About 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 10181859) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID10181859
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(COc3cc(F)cc(C4(O)CCC5(CC4)OCCO5)c3)ccc21
InChIInChI=1S/C24H27FN2O5/c1-26-20-4-3-16(11-21(20)27(2)22(26)28)15-30-19-13-17(12-18(25)14-19)23(29)5-7-24(8-6-23)31-9-10-32-24/h3-4,11-14,29H,5-10,15H2,1-2H3
InChIKeyGZVMKEOEWBJILU-UHFFFAOYSA-N
XLogP3.10
TPSA74.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (CID 10181859) is 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(COc3cc(F)cc(C4(O)CCC5(CC4)OCCO5)c3)ccc21.
What is the InChIKey of 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is GZVMKEOEWBJILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-26-20-4-3-16(11-21(20)27(2)22(26)28)15-30-19-13-17(12-18(25)14-19)23(29)5-7-24(8-6-23)31-9-10-32-24/h3-4,11-14,29H,5-10,15H2,1-2H3.
What are the key properties of 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 442.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 10181859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).