ethyl 4-oxochromene-2-carboxylate

C12H10O4 — CID 26861

IUPACethyl 4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C12H10O4/c1-2-15-12(14)11-7-9(13)8-5-3-4-6-10(8)16-11/h3-7H,2H2,1H3
InChIKeyCJVFJZNWXDFXHF-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.97
Rot. Bonds2

About ethyl 4-oxochromene-2-carboxylate

ethyl 4-oxochromene-2-carboxylate (PubChem CID 26861) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxochromene-2-carboxylate
PubChem CID26861
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Nameethyl 4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C12H10O4/c1-2-15-12(14)11-7-9(13)8-5-3-4-6-10(8)16-11/h3-7H,2H2,1H3
InChIKeyCJVFJZNWXDFXHF-UHFFFAOYSA-N
XLogP1.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 4-oxochromene-2-carboxylate (CID 26861) is ethyl 4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of ethyl 4-oxochromene-2-carboxylate?
The InChIKey is CJVFJZNWXDFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-15-12(14)11-7-9(13)8-5-3-4-6-10(8)16-11/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-oxochromene-2-carboxylate?
ethyl 4-oxochromene-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxochromene-2-carboxylate is sourced from PubChem (CID 26861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).