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

C27H27FN2O4 — CID 44545634

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C
InChIInChI=1S/C27H27FN2O4/c1-17(20-7-9-21(28)10-8-20)11-14-33-27-25(32-15-12-22-6-4-5-13-29-22)23(19(3)31)18(2)24-26(27)34-16-30-24/h4-10,13,16-17H,11-12,14-15H2,1-3H3
InChIKeyPBFALEBWUMHTHT-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.07
Rot. Bonds10

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

1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545634) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545634
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C
InChIInChI=1S/C27H27FN2O4/c1-17(20-7-9-21(28)10-8-20)11-14-33-27-25(32-15-12-22-6-4-5-13-29-22)23(19(3)31)18(2)24-26(27)34-16-30-24/h4-10,13,16-17H,11-12,14-15H2,1-3H3
InChIKeyPBFALEBWUMHTHT-UHFFFAOYSA-N
XLogP6.07
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.07
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]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone (CID 44545634) is 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is PBFALEBWUMHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-17(20-7-9-21(28)10-8-20)11-14-33-27-25(32-15-12-22-6-4-5-13-29-22)23(19(3)31)18(2)24-26(27)34-16-30-24/h4-10,13,16-17H,11-12,14-15H2,1-3H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 462.52 g/mol, XLogP of 6.07, 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]-4-methyl-6-(2-pyridin-2-ylethoxy)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).