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

C24H23NO6 — CID 10788309

IUPACdimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC
InChIInChI=1S/C24H23NO6/c1-16-21(25-22(31-16)18-7-5-4-6-8-18)13-14-30-19-11-9-17(10-12-19)15-20(23(26)28-2)24(27)29-3/h4-12,15H,13-14H2,1-3H3
InChIKeyCQWUYGSSXCELKR-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.00
Rot. Bonds8

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

dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate (PubChem CID 10788309) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate
PubChem CID10788309
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Namedimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC
InChIInChI=1S/C24H23NO6/c1-16-21(25-22(31-16)18-7-5-4-6-8-18)13-14-30-19-11-9-17(10-12-19)15-20(23(26)28-2)24(27)29-3/h4-12,15H,13-14H2,1-3H3
InChIKeyCQWUYGSSXCELKR-UHFFFAOYSA-N
XLogP4.00
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate (CID 10788309) is dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate?
The InChIKey is CQWUYGSSXCELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-16-21(25-22(31-16)18-7-5-4-6-8-18)13-14-30-19-11-9-17(10-12-19)15-20(23(26)28-2)24(27)29-3/h4-12,15H,13-14H2,1-3H3.
What are the key properties of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate?
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate has a molecular weight of 421.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 10788309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).