6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one

C20H14Cl2F3NO2 — CID 58200147

IUPAC6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C20H14Cl2F3NO2/c21-14-7-13(8-15(22)9-14)19(20(23,24)25)10-17(26-28-19)12-4-5-16-11(6-12)2-1-3-18(16)27/h4-9H,1-3,10H2
InChIKeyPCOHFNLNKVRZEC-UHFFFAOYSA-N
MW428.24 g/mol
LogP6.09
Rot. Bonds2

About 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one

6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 58200147) has the molecular formula C20H14Cl2F3NO2 and a molecular weight of 428.24 g/mol. Its IUPAC name is 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID58200147
Molecular FormulaC20H14Cl2F3NO2
Molecular Weight428.24 g/mol
Exact Mass427.04
IUPAC Name6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C20H14Cl2F3NO2/c21-14-7-13(8-15(22)9-14)19(20(23,24)25)10-17(26-28-19)12-4-5-16-11(6-12)2-1-3-18(16)27/h4-9H,1-3,10H2
InChIKeyPCOHFNLNKVRZEC-UHFFFAOYSA-N
XLogP6.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.24
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one (CID 58200147) is 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PCOHFNLNKVRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO2/c21-14-7-13(8-15(22)9-14)19(20(23,24)25)10-17(26-28-19)12-4-5-16-11(6-12)2-1-3-18(16)27/h4-9H,1-3,10H2.
What are the key properties of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one?
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 428.24 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 58200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).