dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate

C25H27NO6 — CID 10550935

IUPACdimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC
InChIInChI=1S/C25H27NO6/c1-17-21(26-22(32-17)19-8-6-5-7-9-19)14-15-31-20-12-10-18(11-13-20)16-25(2,23(27)29-3)24(28)30-4/h5-13H,14-16H2,1-4H3
InChIKeyXGLZEYNIINWSBM-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.17
Rot. Bonds9

About dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate

dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate (PubChem CID 10550935) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
PubChem CID10550935
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namedimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC
InChIInChI=1S/C25H27NO6/c1-17-21(26-22(32-17)19-8-6-5-7-9-19)14-15-31-20-12-10-18(11-13-20)16-25(2,23(27)29-3)24(28)30-4/h5-13H,14-16H2,1-4H3
InChIKeyXGLZEYNIINWSBM-UHFFFAOYSA-N
XLogP4.17
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate (CID 10550935) is dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate is COC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
The InChIKey is XGLZEYNIINWSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-17-21(26-22(32-17)19-8-6-5-7-9-19)14-15-31-20-12-10-18(11-13-20)16-25(2,23(27)29-3)24(28)30-4/h5-13H,14-16H2,1-4H3.
What are the key properties of dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate has a molecular weight of 437.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 10550935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).