methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate

C25H30N2O5 — CID 129210111

IUPACmethyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(OCCCC(OC)OC(C)(C)C)nc2c1
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-21(29-4)12-9-15-31-23-22(17-10-7-6-8-11-17)26-19-14-13-18(24(28)30-5)16-20(19)27-23/h6-8,10-11,13-14,16,21H,9,12,15H2,1-5H3
InChIKeyXBBXHYLSYLJGHL-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.03
Rot. Bonds9

About methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate

methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate (PubChem CID 129210111) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate
PubChem CID129210111
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(OCCCC(OC)OC(C)(C)C)nc2c1
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-21(29-4)12-9-15-31-23-22(17-10-7-6-8-11-17)26-19-14-13-18(24(28)30-5)16-20(19)27-23/h6-8,10-11,13-14,16,21H,9,12,15H2,1-5H3
InChIKeyXBBXHYLSYLJGHL-UHFFFAOYSA-N
XLogP5.03
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate with MolForge

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Related Compounds

methyl 2-phenyl-3-(2-phenylethylamino)quinoxaline-6-carboxylate
CID 67041739
methyl phenazine-2-carboxylate
CID 617185
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699
methyl 2-phenyl-3-[4-(propan-2-ylsulfonylamino)phenyl]quinoxaline-6-carboxylate
CID 86718142
methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate
CID 67042135
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
methyl 5,6-dioxobenzo[a]phenazine-9-carboxylate
CID 90240452
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate (CID 129210111) is methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(OCCCC(OC)OC(C)(C)C)nc2c1.
What is the InChIKey of methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is XBBXHYLSYLJGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-25(2,3)32-21(29-4)12-9-15-31-23-22(17-10-7-6-8-11-17)26-19-14-13-18(24(28)30-5)16-20(19)27-23/h6-8,10-11,13-14,16,21H,9,12,15H2,1-5H3.
What are the key properties of methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate?
methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methoxy-4-[(2-methylpropan-2-yl)oxy]butoxy]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 129210111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).