2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid

C24H24F3NO6 — CID 11990771

IUPAC2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
SMILESCc1cccc(COCCCOCc2nc(-c3cccc(OC(F)(F)F)c3)oc2C)c1C(=O)O
InChIInChI=1S/C24H24F3NO6/c1-15-6-3-8-18(21(15)23(29)30)13-31-10-5-11-32-14-20-16(2)33-22(28-20)17-7-4-9-19(12-17)34-24(25,26)27/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,29,30)
InChIKeyHZXQRVMBBAPYJD-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.68
Rot. Bonds11

About 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid

2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid (PubChem CID 11990771) has the molecular formula C24H24F3NO6 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
PubChem CID11990771
Molecular FormulaC24H24F3NO6
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
SMILESCc1cccc(COCCCOCc2nc(-c3cccc(OC(F)(F)F)c3)oc2C)c1C(=O)O
InChIInChI=1S/C24H24F3NO6/c1-15-6-3-8-18(21(15)23(29)30)13-31-10-5-11-32-14-20-16(2)33-22(28-20)17-7-4-9-19(12-17)34-24(25,26)27/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,29,30)
InChIKeyHZXQRVMBBAPYJD-UHFFFAOYSA-N
XLogP5.68
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid (CID 11990771) is 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid is Cc1cccc(COCCCOCc2nc(-c3cccc(OC(F)(F)F)c3)oc2C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The InChIKey is HZXQRVMBBAPYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO6/c1-15-6-3-8-18(21(15)23(29)30)13-31-10-5-11-32-14-20-16(2)33-22(28-20)17-7-4-9-19(12-17)34-24(25,26)27/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid has a molecular weight of 479.45 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid is sourced from PubChem (CID 11990771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).