ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate

C13H11NO4 — CID 22334662

IUPACethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)c1noc2c1COc1ccccc1-2
InChIInChI=1S/C13H11NO4/c1-2-16-13(15)11-9-7-17-10-6-4-3-5-8(10)12(9)18-14-11/h3-6H,2,7H2,1H3
InChIKeyLDSXQAPAHSEGPU-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.41
Rot. Bonds2

About ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate

ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 22334662) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID22334662
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)c1noc2c1COc1ccccc1-2
InChIInChI=1S/C13H11NO4/c1-2-16-13(15)11-9-7-17-10-6-4-3-5-8(10)12(9)18-14-11/h3-6H,2,7H2,1H3
InChIKeyLDSXQAPAHSEGPU-UHFFFAOYSA-N
XLogP2.41
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate (CID 22334662) is ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)c1noc2c1COc1ccccc1-2.
What is the InChIKey of ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is LDSXQAPAHSEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-16-13(15)11-9-7-17-10-6-4-3-5-8(10)12(9)18-14-11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate?
ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 22334662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).