methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol

C42H46F6N2O6 — CID 158023337

IUPACmethyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)CO.COC(=O)Cc1ccc(OCC(C)c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C
InChIInChI=1S/C26H28F3NO4.C16H18F3NO2/c1-15(2)23-24(34-25(30-23)18-6-9-20(10-7-18)26(27,28)29)17(4)14-33-21-11-8-19(16(3)12-21)13-22(31)32-5;1-9(2)13-14(10(3)8-21)22-15(20-13)11-4-6-12(7-5-11)16(17,18)19/h6-12,15,17H,13-14H2,1-5H3;4-7,9-10,21H,8H2,1-3H3
InChIKeyFGHVYBGJJYFMJM-UHFFFAOYSA-N
MW788.83 g/mol
LogP11.27
Rot. Bonds12

About methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol

methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol (PubChem CID 158023337) has the molecular formula C42H46F6N2O6 and a molecular weight of 788.83 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol
PubChem CID158023337
Molecular FormulaC42H46F6N2O6
Molecular Weight788.83 g/mol
Exact Mass788.33
IUPAC Namemethyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)CO.COC(=O)Cc1ccc(OCC(C)c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C
InChIInChI=1S/C26H28F3NO4.C16H18F3NO2/c1-15(2)23-24(34-25(30-23)18-6-9-20(10-7-18)26(27,28)29)17(4)14-33-21-11-8-19(16(3)12-21)13-22(31)32-5;1-9(2)13-14(10(3)8-21)22-15(20-13)11-4-6-12(7-5-11)16(17,18)19/h6-12,15,17H,13-14H2,1-5H3;4-7,9-10,21H,8H2,1-3H3
InChIKeyFGHVYBGJJYFMJM-UHFFFAOYSA-N
XLogP11.27
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol?
The IUPAC name of methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol (CID 158023337) is methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol.
What is the SMILES notation for methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol?
The canonical SMILES for methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)CO.COC(=O)Cc1ccc(OCC(C)c2oc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol?
The InChIKey is FGHVYBGJJYFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4.C16H18F3NO2/c1-15(2)23-24(34-25(30-23)18-6-9-20(10-7-18)26(27,28)29)17(4)14-33-21-11-8-19(16(3)12-21)13-22(31)32-5;1-9(2)13-14(10(3)8-21)22-15(20-13)11-4-6-12(7-5-11)16(17,18)19/h6-12,15,17H,13-14H2,1-5H3;4-7,9-10,21H,8H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol?
methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol has a molecular weight of 788.83 g/mol, XLogP of 11.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propoxy]phenyl]acetate;2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-ol is sourced from PubChem (CID 158023337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).