ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate

C25H34N2O4 — CID 123656805

IUPACethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(CCO)c1)c1cc2c(c(OC)c1)N(C)CC(CC)N2
InChIInChI=1S/C25H34N2O4/c1-5-20-16-27(3)25-22(26-20)13-19(14-23(25)30-4)21(15-24(29)31-6-2)18-9-7-8-17(12-18)10-11-28/h7-9,12-14,20-21,26,28H,5-6,10-11,15-16H2,1-4H3
InChIKeyKFOSUOOJBMXBPF-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.96
Rot. Bonds9

About ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate

ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate (PubChem CID 123656805) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate
PubChem CID123656805
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nameethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(CCO)c1)c1cc2c(c(OC)c1)N(C)CC(CC)N2
InChIInChI=1S/C25H34N2O4/c1-5-20-16-27(3)25-22(26-20)13-19(14-23(25)30-4)21(15-24(29)31-6-2)18-9-7-8-17(12-18)10-11-28/h7-9,12-14,20-21,26,28H,5-6,10-11,15-16H2,1-4H3
InChIKeyKFOSUOOJBMXBPF-UHFFFAOYSA-N
XLogP3.96
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate (CID 123656805) is ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate is CCOC(=O)CC(c1cccc(CCO)c1)c1cc2c(c(OC)c1)N(C)CC(CC)N2.
What is the InChIKey of ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate?
The InChIKey is KFOSUOOJBMXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-5-20-16-27(3)25-22(26-20)13-19(14-23(25)30-4)21(15-24(29)31-6-2)18-9-7-8-17(12-18)10-11-28/h7-9,12-14,20-21,26,28H,5-6,10-11,15-16H2,1-4H3.
What are the key properties of ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate?
ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate has a molecular weight of 426.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(2-hydroxyethyl)phenyl]propanoate is sourced from PubChem (CID 123656805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).