methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate

C41H36N2O6 — CID 18614425

IUPACmethyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
SMILESCCOc1c(Nc2cccc(-c3ccc(OCC(NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)OC)cc3)c2)c(=O)c1=O
InChIInChI=1S/C41H36N2O6/c1-3-48-39-36(37(44)38(39)45)42-33-21-13-14-29(26-33)28-22-24-34(25-23-28)49-27-35(40(46)47-2)43-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-26,35,42-43H,3,27H2,1-2H3
InChIKeyAAYBGLOOCOWPRJ-UHFFFAOYSA-N
MW652.75 g/mol
LogP6.59
Rot. Bonds14

About methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate

methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate (PubChem CID 18614425) has the molecular formula C41H36N2O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
PubChem CID18614425
Molecular FormulaC41H36N2O6
Molecular Weight652.75 g/mol
Exact Mass652.26
IUPAC Namemethyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
SMILESCCOc1c(Nc2cccc(-c3ccc(OCC(NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)OC)cc3)c2)c(=O)c1=O
InChIInChI=1S/C41H36N2O6/c1-3-48-39-36(37(44)38(39)45)42-33-21-13-14-29(26-33)28-22-24-34(25-23-28)49-27-35(40(46)47-2)43-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-26,35,42-43H,3,27H2,1-2H3
InChIKeyAAYBGLOOCOWPRJ-UHFFFAOYSA-N
XLogP6.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 59050120
methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate
CID 18614429
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
CID 10780048
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12043858
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
The IUPAC name of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate (CID 18614425) is methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
The canonical SMILES for methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate is CCOc1c(Nc2cccc(-c3ccc(OCC(NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)OC)cc3)c2)c(=O)c1=O.
What is the InChIKey of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
The InChIKey is AAYBGLOOCOWPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O6/c1-3-48-39-36(37(44)38(39)45)42-33-21-13-14-29(26-33)28-22-24-34(25-23-28)49-27-35(40(46)47-2)43-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-26,35,42-43H,3,27H2,1-2H3.
What are the key properties of methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate has a molecular weight of 652.75 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate is sourced from PubChem (CID 18614425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).