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

C27H33FN2O5 — CID 44545711

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C27H33FN2O5/c1-17(21-5-7-22(28)8-6-21)9-13-33-27-25(34-16-12-30-10-14-32-15-11-30)23(19(3)31)18(2)24-26(27)35-20(4)29-24/h5-8,17H,9-16H2,1-4H3
InChIKeyJSDPUJBZZHNYIV-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.07
Rot. Bonds10

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

1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545711) has the molecular formula C27H33FN2O5 and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545711
Molecular FormulaC27H33FN2O5
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C27H33FN2O5/c1-17(21-5-7-22(28)8-6-21)9-13-33-27-25(34-16-12-30-10-14-32-15-11-30)23(19(3)31)18(2)24-26(27)35-20(4)29-24/h5-8,17H,9-16H2,1-4H3
InChIKeyJSDPUJBZZHNYIV-UHFFFAOYSA-N
XLogP5.07
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.07
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]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (CID 44545711) is 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is JSDPUJBZZHNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5/c1-17(21-5-7-22(28)8-6-21)9-13-33-27-25(34-16-12-30-10-14-32-15-11-30)23(19(3)31)18(2)24-26(27)35-20(4)29-24/h5-8,17H,9-16H2,1-4H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 484.57 g/mol, XLogP of 5.07, 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]-2,4-dimethyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).