ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate

C16H21NO5 — CID 20820175

IUPACethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCc2c(OCOC)cccc21
InChIInChI=1S/C16H21NO5/c1-3-21-16(19)10-15(18)17-9-5-6-12-13(17)7-4-8-14(12)22-11-20-2/h4,7-8H,3,5-6,9-11H2,1-2H3
InChIKeyGLQDPKKELGPIMV-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.90
Rot. Bonds6

About ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate

ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate (PubChem CID 20820175) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate
PubChem CID20820175
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCc2c(OCOC)cccc21
InChIInChI=1S/C16H21NO5/c1-3-21-16(19)10-15(18)17-9-5-6-12-13(17)7-4-8-14(12)22-11-20-2/h4,7-8H,3,5-6,9-11H2,1-2H3
InChIKeyGLQDPKKELGPIMV-UHFFFAOYSA-N
XLogP1.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate (CID 20820175) is ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCCc2c(OCOC)cccc21.
What is the InChIKey of ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate?
The InChIKey is GLQDPKKELGPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-16(19)10-15(18)17-9-5-6-12-13(17)7-4-8-14(12)22-11-20-2/h4,7-8H,3,5-6,9-11H2,1-2H3.
What are the key properties of ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate?
ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate has a molecular weight of 307.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 20820175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).