ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate

C15H15NO5 — CID 172715050

IUPACethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2ccc(N(C)C)cc2oc1=O
InChIInChI=1S/C15H15NO5/c1-4-20-15(19)13(17)11-7-9-5-6-10(16(2)3)8-12(9)21-14(11)18/h5-8H,4H2,1-3H3
InChIKeyFTDCUJLWTVZYIV-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate

ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate (PubChem CID 172715050) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate
PubChem CID172715050
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Nameethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2ccc(N(C)C)cc2oc1=O
InChIInChI=1S/C15H15NO5/c1-4-20-15(19)13(17)11-7-9-5-6-10(16(2)3)8-12(9)21-14(11)18/h5-8H,4H2,1-3H3
InChIKeyFTDCUJLWTVZYIV-UHFFFAOYSA-N
XLogP1.60
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
CID 88942747
CID 88942747
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 2-(6-methyl-1-benzofuran-2-yl)-2-oxoacetate
CID 115072591
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(dipropylamino)-N,2-dioxochromene-3-carboxamide
CID 118983417
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
CID 122177614
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate (CID 172715050) is ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc2ccc(N(C)C)cc2oc1=O.
What is the InChIKey of ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate?
The InChIKey is FTDCUJLWTVZYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-4-20-15(19)13(17)11-7-9-5-6-10(16(2)3)8-12(9)21-14(11)18/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate?
ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate has a molecular weight of 289.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate is sourced from PubChem (CID 172715050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).