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

C26H29NO6 — CID 11797860

IUPACdiethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OCC
InChIInChI=1S/C26H29NO6/c1-4-30-25(28)22(26(29)31-5-2)17-19-11-13-21(14-12-19)32-16-15-23-18(3)33-24(27-23)20-9-7-6-8-10-20/h6-14,22H,4-5,15-17H2,1-3H3
InChIKeyGNXHZXFHJQWEMB-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.56
Rot. Bonds11

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

diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate (PubChem CID 11797860) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
PubChem CID11797860
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Namediethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OCC
InChIInChI=1S/C26H29NO6/c1-4-30-25(28)22(26(29)31-5-2)17-19-11-13-21(14-12-19)32-16-15-23-18(3)33-24(27-23)20-9-7-6-8-10-20/h6-14,22H,4-5,15-17H2,1-3H3
InChIKeyGNXHZXFHJQWEMB-UHFFFAOYSA-N
XLogP4.56
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.56
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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Related Compounds

Oxaprozin
CID 4614
Muraglitazar
CID 206044
Imiglitazar
CID 9890879
Reglitazar
CID 154000
GW 409544
CID 446642
5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 318533
AD-5061
CID 9953271
Oxazole, 2-methyl-4,5-diphenyl-
CID 139703
Peliglitazar
CID 6451147
LY-465608
CID 9890319
Phenylpropanoic acid derivative, 56
CID 10164032
FR-181157
CID 23685469

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate (CID 11797860) is diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
The InChIKey is GNXHZXFHJQWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-4-30-25(28)22(26(29)31-5-2)17-19-11-13-21(14-12-19)32-16-15-23-18(3)33-24(27-23)20-9-7-6-8-10-20/h6-14,22H,4-5,15-17H2,1-3H3.
What are the key properties of diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate?
diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate has a molecular weight of 451.52 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 11797860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).