ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate

C20H27NO5 — CID 12604

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IUPACethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1
InChIInChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3
InChIKeyKLOIYEQEVSIOOO-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.93
Rot. Bonds9

About ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate

ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate (PubChem CID 12604) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate
PubChem CID12604
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1
InChIInChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3
InChIKeyKLOIYEQEVSIOOO-UHFFFAOYSA-N
XLogP2.93
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3,4-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one
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CID 879361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate (CID 12604) is ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate is CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1.
What is the InChIKey of ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate?
The InChIKey is KLOIYEQEVSIOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3.
What are the key properties of ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate?
ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate has a molecular weight of 361.44 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 12604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).