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

C24H14F9NO3 — CID 46222620

IUPACmethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H14F9NO3/c1-36-20(35)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(37-34-19,24(31,32)33)12-8-13(22(25,26)27)10-14(9-12)23(28,29)30/h2-10H,11H2,1H3
InChIKeyXRRWEMGPXKIDEM-UHFFFAOYSA-N
MW535.36 g/mol
LogP7.25
Rot. Bonds3

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

methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 46222620) has the molecular formula C24H14F9NO3 and a molecular weight of 535.36 g/mol. Its IUPAC name is methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID46222620
Molecular FormulaC24H14F9NO3
Molecular Weight535.36 g/mol
Exact Mass535.08
IUPAC Namemethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H14F9NO3/c1-36-20(35)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(37-34-19,24(31,32)33)12-8-13(22(25,26)27)10-14(9-12)23(28,29)30/h2-10H,11H2,1H3
InChIKeyXRRWEMGPXKIDEM-UHFFFAOYSA-N
XLogP7.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
Ethyl 7-(4-(trifluoromethyl)phenyl)-2-naphthoate
CID 171990149
Methyl 2-(4-(trifluoromethyl)phenyl)-1-naphthoate
CID 71059198
[(E)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2,3,4,5,6-pentafluorobenzoate
CID 10916248
[(Z)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2,3,4,5,6-pentafluorobenzoate
CID 100923233
[(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-Penten-2-one, 1,1,1,5,5,5-hexafluoro-4-[(naphth-2-yl)(naphth-2-ylcarboxy)methylene]amino-
CID 5379254
9-Phenanthroic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91733811

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 46222620) is methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is XRRWEMGPXKIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F9NO3/c1-36-20(35)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(37-34-19,24(31,32)33)12-8-13(22(25,26)27)10-14(9-12)23(28,29)30/h2-10H,11H2,1H3.
What are the key properties of methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 535.36 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 46222620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).