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

C26H28F3NO5 — CID 11990407

IUPAC2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
SMILESCc1cccc(COCCCOCc2nc(-c3cccc(C(F)(F)F)c3)oc2C(C)C)c1C(=O)O
InChIInChI=1S/C26H28F3NO5/c1-16(2)23-21(30-24(35-23)18-8-5-10-20(13-18)26(27,28)29)15-34-12-6-11-33-14-19-9-4-7-17(3)22(19)25(31)32/h4-5,7-10,13,16H,6,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyUWHTWXJZEIBDIC-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.61
Rot. Bonds11

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

2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid (PubChem CID 11990407) has the molecular formula C26H28F3NO5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
PubChem CID11990407
Molecular FormulaC26H28F3NO5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
SMILESCc1cccc(COCCCOCc2nc(-c3cccc(C(F)(F)F)c3)oc2C(C)C)c1C(=O)O
InChIInChI=1S/C26H28F3NO5/c1-16(2)23-21(30-24(35-23)18-8-5-10-20(13-18)26(27,28)29)15-34-12-6-11-33-14-19-9-4-7-17(3)22(19)25(31)32/h4-5,7-10,13,16H,6,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyUWHTWXJZEIBDIC-UHFFFAOYSA-N
XLogP6.61
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxaprozin
CID 4614
5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 318533
Phenylpropanoic acid derivative, 56
CID 10164032
Phenylpropanoic acid derivative, 57
CID 10164033
Dimethyl 4-(2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy)benzylmalonate
CID 6918417
2-Methoxycarbonyl-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propionic acid
CID 9866203
2-(5-(2-(2-(3-methoxyphenyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid
CID 10224945
2-Ethoxycarbonyl-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propionic acid
CID 10788402
(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
CID 11751301
Diethyl 4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]benzylmalonate
CID 11797860
(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-(2-methylpropoxyimino)butanoic acid
CID 25263403
Ave-8134
CID 11625114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid (CID 11990407) is 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid is Cc1cccc(COCCCOCc2nc(-c3cccc(C(F)(F)F)c3)oc2C(C)C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The InChIKey is UWHTWXJZEIBDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO5/c1-16(2)23-21(30-24(35-23)18-8-5-10-20(13-18)26(27,28)29)15-34-12-6-11-33-14-19-9-4-7-17(3)22(19)25(31)32/h4-5,7-10,13,16H,6,11-12,14-15H2,1-3H3,(H,31,32).
What are the key properties of 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid has a molecular weight of 491.51 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid is sourced from PubChem (CID 11990407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).