ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate

C17H19NO6 — CID 907563

IUPACethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O
InChIInChI=1S/C17H19NO6/c1-3-22-16(20)7-6-13-10(2)12-5-4-11(23-9-15(18)19)8-14(12)24-17(13)21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,19)
InChIKeyCRDGJRIPIASRRY-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.46
Rot. Bonds7

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

ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate (PubChem CID 907563) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
PubChem CID907563
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O
InChIInChI=1S/C17H19NO6/c1-3-22-16(20)7-6-13-10(2)12-5-4-11(23-9-15(18)19)8-14(12)24-17(13)21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,19)
InChIKeyCRDGJRIPIASRRY-UHFFFAOYSA-N
XLogP1.46
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.46
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-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 33327036
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate (CID 907563) is ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O.
What is the InChIKey of ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate?
The InChIKey is CRDGJRIPIASRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-3-22-16(20)7-6-13-10(2)12-5-4-11(23-9-15(18)19)8-14(12)24-17(13)21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,19).
What are the key properties of ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate?
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate has a molecular weight of 333.34 g/mol, XLogP of 1.46, 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-methyl-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 907563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).