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

C24H29FN2O4 — CID 44545637

IUPAC1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN(C)C)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C
InChIInChI=1S/C24H29FN2O4/c1-15(18-6-8-19(25)9-7-18)10-12-29-24-22(30-13-11-27(4)5)20(17(3)28)16(2)21-23(24)31-14-26-21/h6-9,14-15H,10-13H2,1-5H3
InChIKeyVWQBDWNXKCGQIY-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.99
Rot. Bonds10

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

1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545637) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545637
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN(C)C)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C
InChIInChI=1S/C24H29FN2O4/c1-15(18-6-8-19(25)9-7-18)10-12-29-24-22(30-13-11-27(4)5)20(17(3)28)16(2)21-23(24)31-14-26-21/h6-9,14-15H,10-13H2,1-5H3
InChIKeyVWQBDWNXKCGQIY-UHFFFAOYSA-N
XLogP4.99
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone (CID 44545637) is 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCN(C)C)c(OCCC(C)c2ccc(F)cc2)c2ocnc2c1C.
What is the InChIKey of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is VWQBDWNXKCGQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-15(18-6-8-19(25)9-7-18)10-12-29-24-22(30-13-11-27(4)5)20(17(3)28)16(2)21-23(24)31-14-26-21/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone?
1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 428.50 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).