ethyl 8-acetyl-2-oxochromene-7-carboxylate

C14H12O5 — CID 101430630

IUPACethyl 8-acetyl-2-oxochromene-7-carboxylate
SMILESCCOC(=O)c1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C14H12O5/c1-3-18-14(17)10-6-4-9-5-7-11(16)19-13(9)12(10)8(2)15/h4-7H,3H2,1-2H3
InChIKeyNAMWZQQCFMGVJS-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.17
Rot. Bonds3

About ethyl 8-acetyl-2-oxochromene-7-carboxylate

ethyl 8-acetyl-2-oxochromene-7-carboxylate (PubChem CID 101430630) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 8-acetyl-2-oxochromene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-acetyl-2-oxochromene-7-carboxylate
PubChem CID101430630
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Nameethyl 8-acetyl-2-oxochromene-7-carboxylate
SMILESCCOC(=O)c1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C14H12O5/c1-3-18-14(17)10-6-4-9-5-7-11(16)19-13(9)12(10)8(2)15/h4-7H,3H2,1-2H3
InChIKeyNAMWZQQCFMGVJS-UHFFFAOYSA-N
XLogP2.17
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 6-oxopyran-2,3-dicarboxylate
CID 102229708
8-acetyl-7-hydroxychromen-2-one
CID 5411574
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
ethyl 2,6-diaminopyridine-3-carboxylate
CID 58784252
ethyl 6-oxo-3-propylpyran-2-carboxylate
CID 164685051
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 6-amino-2-fluoropyridine-3-carboxylate
CID 118545226
ethyl 5-fluoro-2-oxofuro[2,3-h]chromene-8-carboxylate
CID 15385144
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600

Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetyl-2-oxochromene-7-carboxylate?
The IUPAC name of ethyl 8-acetyl-2-oxochromene-7-carboxylate (CID 101430630) is ethyl 8-acetyl-2-oxochromene-7-carboxylate.
What is the SMILES notation for ethyl 8-acetyl-2-oxochromene-7-carboxylate?
The canonical SMILES for ethyl 8-acetyl-2-oxochromene-7-carboxylate is CCOC(=O)c1ccc2ccc(=O)oc2c1C(C)=O.
What is the InChIKey of ethyl 8-acetyl-2-oxochromene-7-carboxylate?
The InChIKey is NAMWZQQCFMGVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-3-18-14(17)10-6-4-9-5-7-11(16)19-13(9)12(10)8(2)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 8-acetyl-2-oxochromene-7-carboxylate?
ethyl 8-acetyl-2-oxochromene-7-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyl-2-oxochromene-7-carboxylate is sourced from PubChem (CID 101430630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).