7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one

C23H21Cl3F3NO2 — CID 123993968

IUPAC7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one
SMILESCCC(=O)CCCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C23H21Cl3F3NO2/c1-2-19(31)6-4-3-5-14-7-8-15(9-20(14)26)21-13-22(32-30-21,23(27,28)29)16-10-17(24)12-18(25)11-16/h7-12H,2-6,13H2,1H3
InChIKeySPNXWGUBMGXZPX-UHFFFAOYSA-N
MW506.78 g/mol
LogP7.92
Rot. Bonds8

About 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one

7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one (PubChem CID 123993968) has the molecular formula C23H21Cl3F3NO2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one.

Molecular Properties

Compound Name7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one
PubChem CID123993968
Molecular FormulaC23H21Cl3F3NO2
Molecular Weight506.78 g/mol
Exact Mass505.06
IUPAC Name7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one
SMILESCCC(=O)CCCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C23H21Cl3F3NO2/c1-2-19(31)6-4-3-5-14-7-8-15(9-20(14)26)21-13-22(32-30-21,23(27,28)29)16-10-17(24)12-18(25)11-16/h7-12H,2-6,13H2,1H3
InChIKeySPNXWGUBMGXZPX-UHFFFAOYSA-N
XLogP7.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one?
The IUPAC name of 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one (CID 123993968) is 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one.
What is the SMILES notation for 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one?
The canonical SMILES for 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one is CCC(=O)CCCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one?
The InChIKey is SPNXWGUBMGXZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3F3NO2/c1-2-19(31)6-4-3-5-14-7-8-15(9-20(14)26)21-13-22(32-30-21,23(27,28)29)16-10-17(24)12-18(25)11-16/h7-12H,2-6,13H2,1H3.
What are the key properties of 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one?
7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one has a molecular weight of 506.78 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one is sourced from PubChem (CID 123993968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).