1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone

C25H26FN3O4 — CID 44545640

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCn2ccnc2)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C
InChIInChI=1S/C25H26FN3O4/c1-16(19-4-6-20(26)7-5-19)8-12-31-25-23(32-13-11-29-10-9-27-14-29)21(18(3)30)17(2)22-24(25)33-15-28-22/h4-7,9-10,14-16H,8,11-13H2,1-3H3
InChIKeyDNVSSUGZPJWKDJ-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.33
Rot. Bonds10

About 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone

1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545640) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545640
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCn2ccnc2)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C
InChIInChI=1S/C25H26FN3O4/c1-16(19-4-6-20(26)7-5-19)8-12-31-25-23(32-13-11-29-10-9-27-14-29)21(18(3)30)17(2)22-24(25)33-15-28-22/h4-7,9-10,14-16H,8,11-13H2,1-3H3
InChIKeyDNVSSUGZPJWKDJ-UHFFFAOYSA-N
XLogP5.33
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone (CID 44545640) is 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCn2ccnc2)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is DNVSSUGZPJWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16(19-4-6-20(26)7-5-19)8-12-31-25-23(32-13-11-29-10-9-27-14-29)21(18(3)30)17(2)22-24(25)33-15-28-22/h4-7,9-10,14-16H,8,11-13H2,1-3H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 451.50 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(4-fluorophenyl)butoxy]-6-(2-imidazol-1-ylethoxy)-4-methyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).