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

C25H34N2O4 — CID 123562560

IUPACethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1cc2c(c(OC)c1)N(C)CC(CC)N2
InChIInChI=1S/C25H34N2O4/c1-6-20-14-27(4)25-22(26-20)11-18(12-23(25)30-5)21(13-24(29)31-7-2)17-9-8-16(3)19(10-17)15-28/h8-12,20-21,26,28H,6-7,13-15H2,1-5H3
InChIKeyUSJPGZMQCGGFLA-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.22
Rot. Bonds8

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

ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 123562560) 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-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID123562560
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-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1cc2c(c(OC)c1)N(C)CC(CC)N2
InChIInChI=1S/C25H34N2O4/c1-6-20-14-27(4)25-22(26-20)11-18(12-23(25)30-5)21(13-24(29)31-7-2)17-9-8-16(3)19(10-17)15-28/h8-12,20-21,26,28H,6-7,13-15H2,1-5H3
InChIKeyUSJPGZMQCGGFLA-UHFFFAOYSA-N
XLogP4.22
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.22
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-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 123562560) is ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CO)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-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is USJPGZMQCGGFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-6-20-14-27(4)25-22(26-20)11-18(12-23(25)30-5)21(13-24(29)31-7-2)17-9-8-16(3)19(10-17)15-28/h8-12,20-21,26,28H,6-7,13-15H2,1-5H3.
What are the key properties of ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 426.56 g/mol, XLogP of 4.22, 8 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-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 123562560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).