methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

C23H14F7NO3 — CID 87169590

IUPACmethyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H14F7NO3/c1-33-20(32)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(34-31-19,23(28,29)30)12-8-13(22(25,26)27)10-14(24)9-12/h2-10H,11H2,1H3
InChIKeyJTJXIUKUFFPMLR-UHFFFAOYSA-N
MW485.36 g/mol
LogP6.37
Rot. Bonds3

About methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 87169590) has the molecular formula C23H14F7NO3 and a molecular weight of 485.36 g/mol. Its IUPAC name is methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID87169590
Molecular FormulaC23H14F7NO3
Molecular Weight485.36 g/mol
Exact Mass485.09
IUPAC Namemethyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H14F7NO3/c1-33-20(32)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(34-31-19,23(28,29)30)12-8-13(22(25,26)27)10-14(24)9-12/h2-10H,11H2,1H3
InChIKeyJTJXIUKUFFPMLR-UHFFFAOYSA-N
XLogP6.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 87169590) is methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is JTJXIUKUFFPMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F7NO3/c1-33-20(32)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(34-31-19,23(28,29)30)12-8-13(22(25,26)27)10-14(24)9-12/h2-10H,11H2,1H3.
What are the key properties of methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 485.36 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 87169590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).