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

C25H31FN2O4 — CID 44545713

IUPAC1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C25H31FN2O4/c1-15(19-7-9-20(26)10-8-19)11-13-30-25-23(31-14-12-28(5)6)21(17(3)29)16(2)22-24(25)32-18(4)27-22/h7-10,15H,11-14H2,1-6H3
InChIKeyDOPIYVUCEZZGQR-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.30
Rot. Bonds10

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

1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 44545713) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID44545713
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(OCCN(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C
InChIInChI=1S/C25H31FN2O4/c1-15(19-7-9-20(26)10-8-19)11-13-30-25-23(31-14-12-28(5)6)21(17(3)29)16(2)22-24(25)32-18(4)27-22/h7-10,15H,11-14H2,1-6H3
InChIKeyDOPIYVUCEZZGQR-UHFFFAOYSA-N
XLogP5.30
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.30
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]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone (CID 44545713) is 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(OCCN(C)C)c(OCCC(C)c2ccc(F)cc2)c2oc(C)nc2c1C.
What is the InChIKey of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is DOPIYVUCEZZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-15(19-7-9-20(26)10-8-19)11-13-30-25-23(31-14-12-28(5)6)21(17(3)29)16(2)22-24(25)32-18(4)27-22/h7-10,15H,11-14H2,1-6H3.
What are the key properties of 1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone?
1-[6-[2-(dimethylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 442.53 g/mol, XLogP of 5.30, 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]-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 44545713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).