ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate

C21H25NO3 — CID 164550233

IUPACethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(OCC)CC(c1ccccc1)N2
InChIInChI=1S/C21H25NO3/c1-3-24-20-14-19(16-8-6-5-7-9-16)22-18-11-10-15(12-17(18)20)13-21(23)25-4-2/h5-12,19-20,22H,3-4,13-14H2,1-2H3
InChIKeyIZERRNQGJNNEPO-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.43
Rot. Bonds6

About ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate

ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate (PubChem CID 164550233) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate
PubChem CID164550233
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(OCC)CC(c1ccccc1)N2
InChIInChI=1S/C21H25NO3/c1-3-24-20-14-19(16-8-6-5-7-9-16)22-18-11-10-15(12-17(18)20)13-21(23)25-4-2/h5-12,19-20,22H,3-4,13-14H2,1-2H3
InChIKeyIZERRNQGJNNEPO-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S,4R)-4-ethoxy-2-methyl-1,2,3,4-tetrahydroquinoline
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate?
The IUPAC name of ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate (CID 164550233) is ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate?
The canonical SMILES for ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate is CCOC(=O)Cc1ccc2c(c1)C(OCC)CC(c1ccccc1)N2.
What is the InChIKey of ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate?
The InChIKey is IZERRNQGJNNEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-24-20-14-19(16-8-6-5-7-9-16)22-18-11-10-15(12-17(18)20)13-21(23)25-4-2/h5-12,19-20,22H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate?
ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate has a molecular weight of 339.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate is sourced from PubChem (CID 164550233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).