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

C24H16Cl2F3NO3 — CID 66785131

IUPACmethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1-c1ccccc1
InChIInChI=1S/C24H16Cl2F3NO3/c1-32-22(31)19-8-7-15(9-20(19)14-5-3-2-4-6-14)21-13-23(33-30-21,24(27,28)29)16-10-17(25)12-18(26)11-16/h2-12H,13H2,1H3
InChIKeyOUUJQHPEDJTYFL-UHFFFAOYSA-N
MW494.30 g/mol
LogP7.03
Rot. Bonds4

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

methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate (PubChem CID 66785131) has the molecular formula C24H16Cl2F3NO3 and a molecular weight of 494.30 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
PubChem CID66785131
Molecular FormulaC24H16Cl2F3NO3
Molecular Weight494.30 g/mol
Exact Mass493.05
IUPAC Namemethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1-c1ccccc1
InChIInChI=1S/C24H16Cl2F3NO3/c1-32-22(31)19-8-7-15(9-20(19)14-5-3-2-4-6-14)21-13-23(33-30-21,24(27,28)29)16-10-17(25)12-18(26)11-16/h2-12H,13H2,1H3
InChIKeyOUUJQHPEDJTYFL-UHFFFAOYSA-N
XLogP7.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.30
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate?
The IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate (CID 66785131) is methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate.
What is the SMILES notation for methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate?
The canonical SMILES for methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1-c1ccccc1.
What is the InChIKey of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate?
The InChIKey is OUUJQHPEDJTYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3NO3/c1-32-22(31)19-8-7-15(9-20(19)14-5-3-2-4-6-14)21-13-23(33-30-21,24(27,28)29)16-10-17(25)12-18(26)11-16/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate?
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate has a molecular weight of 494.30 g/mol, XLogP of 7.03, 4 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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate is sourced from PubChem (CID 66785131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).