ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate

C15H15NO3 — CID 66395605

IUPACethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C2Cc3ccccc32)nc1C
InChIInChI=1S/C15H15NO3/c1-3-18-15(17)13-9(2)16-14(19-13)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8H2,1-2H3
InChIKeySHIFXFWVFFLKBB-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.85
Rot. Bonds3

About ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate

ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate (PubChem CID 66395605) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate
PubChem CID66395605
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C2Cc3ccccc32)nc1C
InChIInChI=1S/C15H15NO3/c1-3-18-15(17)13-9(2)16-14(19-13)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8H2,1-2H3
InChIKeySHIFXFWVFFLKBB-UHFFFAOYSA-N
XLogP2.85
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate (CID 66395605) is ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C2Cc3ccccc32)nc1C.
What is the InChIKey of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate?
The InChIKey is SHIFXFWVFFLKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-3-18-15(17)13-9(2)16-14(19-13)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate?
ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 66395605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).