1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one

C21H17Cl3F3NO2 — CID 161389253

IUPAC1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one
SMILESCCC(=O)CCc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1Cl
InChIInChI=1S/C21H17Cl3F3NO2/c1-2-16(29)6-5-11-3-4-12(9-17(11)24)19-18(20(30-28-19)21(25,26)27)13-7-14(22)10-15(23)8-13/h3-4,7-10,18,20H,2,5-6H2,1H3
InChIKeyVSTMOGAIYPKJAV-UHFFFAOYSA-N
MW478.73 g/mol
LogP7.01
Rot. Bonds6

About 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one

1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one (PubChem CID 161389253) has the molecular formula C21H17Cl3F3NO2 and a molecular weight of 478.73 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one
PubChem CID161389253
Molecular FormulaC21H17Cl3F3NO2
Molecular Weight478.73 g/mol
Exact Mass477.03
IUPAC Name1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one
SMILESCCC(=O)CCc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1Cl
InChIInChI=1S/C21H17Cl3F3NO2/c1-2-16(29)6-5-11-3-4-12(9-17(11)24)19-18(20(30-28-19)21(25,26)27)13-7-14(22)10-15(23)8-13/h3-4,7-10,18,20H,2,5-6H2,1H3
InChIKeyVSTMOGAIYPKJAV-UHFFFAOYSA-N
XLogP7.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]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-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one?
The IUPAC name of 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one (CID 161389253) is 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one.
What is the SMILES notation for 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one?
The canonical SMILES for 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one is CCC(=O)CCc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one?
The InChIKey is VSTMOGAIYPKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F3NO2/c1-2-16(29)6-5-11-3-4-12(9-17(11)24)19-18(20(30-28-19)21(25,26)27)13-7-14(22)10-15(23)8-13/h3-4,7-10,18,20H,2,5-6H2,1H3.
What are the key properties of 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one?
1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one has a molecular weight of 478.73 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one is sourced from PubChem (CID 161389253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).