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

C23H27FN2O4 — CID 44545569

IUPAC1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C23H27FN2O4/c1-13(17-5-7-18(24)8-6-17)9-11-28-23-21(29-12-10-25)19(15(3)27)14(2)20-22(23)30-16(4)26-20/h5-8,13H,9-12,25H2,1-4H3
InChIKeyYRDXJJKWIKDGGP-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.70
Rot. Bonds9

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

1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545569) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545569
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C23H27FN2O4/c1-13(17-5-7-18(24)8-6-17)9-11-28-23-21(29-12-10-25)19(15(3)27)14(2)20-22(23)30-16(4)26-20/h5-8,13H,9-12,25H2,1-4H3
InChIKeyYRDXJJKWIKDGGP-UHFFFAOYSA-N
XLogP4.70
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (CID 44545569) is 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCN)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C.
What is the InChIKey of 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is YRDXJJKWIKDGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-13(17-5-7-18(24)8-6-17)9-11-28-23-21(29-12-10-25)19(15(3)27)14(2)20-22(23)30-16(4)26-20/h5-8,13H,9-12,25H2,1-4H3.
What are the key properties of 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 414.48 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminoethoxy)-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).