1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone

C26H27ClFNO4 — CID 25255003

IUPAC1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCc2ccccn2)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C26H27ClFNO4/c1-16(19-8-10-20(28)11-9-19)12-14-32-26-24(33-15-21-7-5-6-13-29-21)22(18(3)30)17(2)23(27)25(26)31-4/h5-11,13,16H,12,14-15H2,1-4H3
InChIKeyKOMPETZPHDRUMU-UHFFFAOYSA-N
MW471.96 g/mol
LogP6.55
Rot. Bonds10

About 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone

1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone (PubChem CID 25255003) has the molecular formula C26H27ClFNO4 and a molecular weight of 471.96 g/mol. Its IUPAC name is 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone
PubChem CID25255003
Molecular FormulaC26H27ClFNO4
Molecular Weight471.96 g/mol
Exact Mass471.16
IUPAC Name1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCc2ccccn2)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C26H27ClFNO4/c1-16(19-8-10-20(28)11-9-19)12-14-32-26-24(33-15-21-7-5-6-13-29-21)22(18(3)30)17(2)23(27)25(26)31-4/h5-11,13,16H,12,14-15H2,1-4H3
InChIKeyKOMPETZPHDRUMU-UHFFFAOYSA-N
XLogP6.55
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone (CID 25255003) is 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCc2ccccn2)c1OCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone?
The InChIKey is KOMPETZPHDRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO4/c1-16(19-8-10-20(28)11-9-19)12-14-32-26-24(33-15-21-7-5-6-13-29-21)22(18(3)30)17(2)23(27)25(26)31-4/h5-11,13,16H,12,14-15H2,1-4H3.
What are the key properties of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone?
1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone has a molecular weight of 471.96 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(pyridin-2-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 25255003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).