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

C24H17F6NO3 — CID 88562094

IUPACmethyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(C)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H17F6NO3/c1-13-9-14(11-15(10-13)23(25,26)27)22(24(28,29)30)12-20(31-34-22)18-7-8-19(21(32)33-2)17-6-4-3-5-16(17)18/h3-11H,12H2,1-2H3
InChIKeyRKXWNIILEOQAFC-UHFFFAOYSA-N
MW481.39 g/mol
LogP6.54
Rot. Bonds3

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

methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 88562094) has the molecular formula C24H17F6NO3 and a molecular weight of 481.39 g/mol. Its IUPAC name is methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID88562094
Molecular FormulaC24H17F6NO3
Molecular Weight481.39 g/mol
Exact Mass481.11
IUPAC Namemethyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(C)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H17F6NO3/c1-13-9-14(11-15(10-13)23(25,26)27)22(24(28,29)30)12-20(31-34-22)18-7-8-19(21(32)33-2)17-6-4-3-5-16(17)18/h3-11H,12H2,1-2H3
InChIKeyRKXWNIILEOQAFC-UHFFFAOYSA-N
XLogP6.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-{[(3-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9559952
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138968001
[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138968080
[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138968081
[(3-Naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate
CID 162406171
3-(2,2-Difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one
CID 164677117
Methyl 3-(fluoromethyl)-5-methyl-4-naphthalen-1-ylbenzoate
CID 177853271
3-methylbenzoic acid (3,4-dihydro-2H-naphthalen-1-ylideneamino) ester
CID 1482814
3-Penten-2-one, 1,1,1,5,5,5-hexafluoro-4-[(naphth-2-yl)(naphth-2-ylcarboxy)methylene]amino-
CID 5379254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 88562094) is methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(C)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is RKXWNIILEOQAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO3/c1-13-9-14(11-15(10-13)23(25,26)27)22(24(28,29)30)12-20(31-34-22)18-7-8-19(21(32)33-2)17-6-4-3-5-16(17)18/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
methyl 4-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 6.54, 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-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 88562094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).