1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one

C22H24ClF3O2 — CID 122626530

IUPAC1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one
SMILESCCC(=O)CCc1cccc(Cl)c1COc1cc(C)c(CC)cc1C(F)(F)F
InChIInChI=1S/C22H24ClF3O2/c1-4-15-12-19(22(24,25)26)21(11-14(15)3)28-13-18-16(7-6-8-20(18)23)9-10-17(27)5-2/h6-8,11-12H,4-5,9-10,13H2,1-3H3
InChIKeyTVKAIBZCYMYMSK-UHFFFAOYSA-N
MW412.88 g/mol
LogP6.72
Rot. Bonds8

About 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one

1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one (PubChem CID 122626530) has the molecular formula C22H24ClF3O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one.

Molecular Properties

Compound Name1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one
PubChem CID122626530
Molecular FormulaC22H24ClF3O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one
SMILESCCC(=O)CCc1cccc(Cl)c1COc1cc(C)c(CC)cc1C(F)(F)F
InChIInChI=1S/C22H24ClF3O2/c1-4-15-12-19(22(24,25)26)21(11-14(15)3)28-13-18-16(7-6-8-20(18)23)9-10-17(27)5-2/h6-8,11-12H,4-5,9-10,13H2,1-3H3
InChIKeyTVKAIBZCYMYMSK-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one 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-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one?
The IUPAC name of 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one (CID 122626530) is 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one.
What is the SMILES notation for 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one?
The canonical SMILES for 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one is CCC(=O)CCc1cccc(Cl)c1COc1cc(C)c(CC)cc1C(F)(F)F.
What is the InChIKey of 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one?
The InChIKey is TVKAIBZCYMYMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3O2/c1-4-15-12-19(22(24,25)26)21(11-14(15)3)28-13-18-16(7-6-8-20(18)23)9-10-17(27)5-2/h6-8,11-12H,4-5,9-10,13H2,1-3H3.
What are the key properties of 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one?
1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one has a molecular weight of 412.88 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]pentan-3-one is sourced from PubChem (CID 122626530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).