ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate

C18H21NO6 — CID 907650

IUPACethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCC(N)=O)c(C)c2oc1=O
InChIInChI=1S/C18H21NO6/c1-4-23-16(21)8-6-13-10(2)12-5-7-14(24-9-15(19)20)11(3)17(12)25-18(13)22/h5,7H,4,6,8-9H2,1-3H3,(H2,19,20)
InChIKeyILTJBTZXUWTWQK-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate

ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate (PubChem CID 907650) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
PubChem CID907650
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Nameethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCC(N)=O)c(C)c2oc1=O
InChIInChI=1S/C18H21NO6/c1-4-23-16(21)8-6-13-10(2)12-5-7-14(24-9-15(19)20)11(3)17(12)25-18(13)22/h5,7H,4,6,8-9H2,1-3H3,(H2,19,20)
InChIKeyILTJBTZXUWTWQK-UHFFFAOYSA-N
XLogP1.77
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
CID 2945691
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate (CID 907650) is ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCC(N)=O)c(C)c2oc1=O.
What is the InChIKey of ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The InChIKey is ILTJBTZXUWTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-23-16(21)8-6-13-10(2)12-5-7-14(24-9-15(19)20)11(3)17(12)25-18(13)22/h5,7H,4,6,8-9H2,1-3H3,(H2,19,20).
What are the key properties of ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate has a molecular weight of 347.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 907650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).