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

C28H35FN2O4 — CID 44517590

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCCCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C28H35FN2O4/c1-18(22-8-10-23(29)11-9-22)12-16-33-28-26(34-17-15-31-13-6-5-7-14-31)24(20(3)32)19(2)25-27(28)35-21(4)30-25/h8-11,18H,5-7,12-17H2,1-4H3
InChIKeyUWCBLIUMWMRVDT-UHFFFAOYSA-N
MW482.60 g/mol
LogP6.22
Rot. Bonds10

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

1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44517590) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
PubChem CID44517590
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCCCC2)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C28H35FN2O4/c1-18(22-8-10-23(29)11-9-22)12-16-33-28-26(34-17-15-31-13-6-5-7-14-31)24(20(3)32)19(2)25-27(28)35-21(4)30-25/h8-11,18H,5-7,12-17H2,1-4H3
InChIKeyUWCBLIUMWMRVDT-UHFFFAOYSA-N
XLogP6.22
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (CID 44517590) is 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCN2CCCCC2)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-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is UWCBLIUMWMRVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-18(22-8-10-23(29)11-9-22)12-16-33-28-26(34-17-15-31-13-6-5-7-14-31)24(20(3)32)19(2)25-27(28)35-21(4)30-25/h8-11,18H,5-7,12-17H2,1-4H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 482.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44517590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).