tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate

C26H25NO6 — CID 10388918

IUPACtert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc2cc(C(=O)OC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C26H25NO6/c1-16-21(27-23(31-16)17-8-6-5-7-9-17)12-13-30-19-11-10-18-14-20(24(28)32-22(18)15-19)25(29)33-26(2,3)4/h5-11,14-15H,12-13H2,1-4H3
InChIKeySHHHNCWYALQOSU-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate

tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate (PubChem CID 10388918) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate
PubChem CID10388918
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Nametert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc2cc(C(=O)OC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C26H25NO6/c1-16-21(27-23(31-16)17-8-6-5-7-9-17)12-13-30-19-11-10-18-14-20(24(28)32-22(18)15-19)25(29)33-26(2,3)4/h5-11,14-15H,12-13H2,1-4H3
InChIKeySHHHNCWYALQOSU-UHFFFAOYSA-N
XLogP5.33
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate?
The IUPAC name of tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate (CID 10388918) is tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate is Cc1oc(-c2ccccc2)nc1CCOc1ccc2cc(C(=O)OC(C)(C)C)c(=O)oc2c1.
What is the InChIKey of tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate?
The InChIKey is SHHHNCWYALQOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-16-21(27-23(31-16)17-8-6-5-7-9-17)12-13-30-19-11-10-18-14-20(24(28)32-22(18)15-19)25(29)33-26(2,3)4/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate?
tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10388918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).