2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid

C27H33NO5 — CID 11990434

IUPAC2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid
SMILESCc1ccc(-c2nc(COCCCOCc3cccc(C)c3C(=O)O)c(C(C)C)o2)cc1C
InChIInChI=1S/C27H33NO5/c1-17(2)25-23(28-26(33-25)21-11-10-18(3)20(5)14-21)16-32-13-7-12-31-15-22-9-6-8-19(4)24(22)27(29)30/h6,8-11,14,17H,7,12-13,15-16H2,1-5H3,(H,29,30)
InChIKeyXGPCHJWAUZQQST-UHFFFAOYSA-N
MW451.56 g/mol
LogP6.21
Rot. Bonds11

About 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid

2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid (PubChem CID 11990434) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid
PubChem CID11990434
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid
SMILESCc1ccc(-c2nc(COCCCOCc3cccc(C)c3C(=O)O)c(C(C)C)o2)cc1C
InChIInChI=1S/C27H33NO5/c1-17(2)25-23(28-26(33-25)21-11-10-18(3)20(5)14-21)16-32-13-7-12-31-15-22-9-6-8-19(4)24(22)27(29)30/h6,8-11,14,17H,7,12-13,15-16H2,1-5H3,(H,29,30)
InChIKeyXGPCHJWAUZQQST-UHFFFAOYSA-N
XLogP6.21
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid (CID 11990434) is 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid is Cc1ccc(-c2nc(COCCCOCc3cccc(C)c3C(=O)O)c(C(C)C)o2)cc1C.
What is the InChIKey of 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid?
The InChIKey is XGPCHJWAUZQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-17(2)25-23(28-26(33-25)21-11-10-18(3)20(5)14-21)16-32-13-7-12-31-15-22-9-6-8-19(4)24(22)27(29)30/h6,8-11,14,17H,7,12-13,15-16H2,1-5H3,(H,29,30).
What are the key properties of 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid?
2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid has a molecular weight of 451.56 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 11990434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).