5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one

C19H12Cl2F3NO2 — CID 58200112

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C19H12Cl2F3NO2/c20-13-6-12(7-14(21)8-13)18(19(22,23)24)9-16(25-27-18)11-1-3-15-10(5-11)2-4-17(15)26/h1,3,5-8H,2,4,9H2
InChIKeyKRIKBBUEQHZNHQ-UHFFFAOYSA-N
MW414.21 g/mol
LogP5.70
Rot. Bonds2

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one (PubChem CID 58200112) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one
PubChem CID58200112
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C19H12Cl2F3NO2/c20-13-6-12(7-14(21)8-13)18(19(22,23)24)9-16(25-27-18)11-1-3-15-10(5-11)2-4-17(15)26/h1,3,5-8H,2,4,9H2
InChIKeyKRIKBBUEQHZNHQ-UHFFFAOYSA-N
XLogP5.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one (CID 58200112) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one is O=C1CCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one?
The InChIKey is KRIKBBUEQHZNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c20-13-6-12(7-14(21)8-13)18(19(22,23)24)9-16(25-27-18)11-1-3-15-10(5-11)2-4-17(15)26/h1,3,5-8H,2,4,9H2.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one has a molecular weight of 414.21 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 58200112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).