1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate

C78H88N2O17 — CID 58954178

IUPAC1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate
SMILESCCOCOC(=O)c1cc(OCCOc2cc(C)cc(C)c2)c(C(=O)OCc2cc(OCCOCCOCCOc3ccc(C)cc3)cc(OCCOCCOCCOc3ccc(-c4cc(C)c5cc(C)c6ccc(C)nc6c5n4)cc3)c2)cc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C78H88N2O17/c1-10-83-51-97-78(82)71-49-73(94-35-33-92-64-39-53(3)37-54(4)40-64)70(48-74(71)95-36-34-93-65-41-55(5)38-56(6)42-65)77(81)96-50-60-45-66(90-31-27-86-23-21-84-25-29-88-62-16-11-52(2)12-17-62)47-67(46-60)91-32-28-87-24-22-85-26-30-89-63-18-14-61(15-19-63)72-44-58(8)69-43-57(7)68-20-13-59(9)79-75(68)76(69)80-72/h11-20,37-49H,10,21-36,50-51H2,1-9H3
InChIKeyNVHDYHWWQTVBHP-UHFFFAOYSA-N
MW1325.56 g/mol
LogP14.32
Rot. Bonds40

About 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate

1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate (PubChem CID 58954178) has the molecular formula C78H88N2O17 and a molecular weight of 1325.56 g/mol. Its IUPAC name is 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate
PubChem CID58954178
Molecular FormulaC78H88N2O17
Molecular Weight1325.56 g/mol
Exact Mass1324.61
IUPAC Name1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate
SMILESCCOCOC(=O)c1cc(OCCOc2cc(C)cc(C)c2)c(C(=O)OCc2cc(OCCOCCOCCOc3ccc(C)cc3)cc(OCCOCCOCCOc3ccc(-c4cc(C)c5cc(C)c6ccc(C)nc6c5n4)cc3)c2)cc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C78H88N2O17/c1-10-83-51-97-78(82)71-49-73(94-35-33-92-64-39-53(3)37-54(4)40-64)70(48-74(71)95-36-34-93-65-41-55(5)38-56(6)42-65)77(81)96-50-60-45-66(90-31-27-86-23-21-84-25-29-88-62-16-11-52(2)12-17-62)47-67(46-60)91-32-28-87-24-22-85-26-30-89-63-18-14-61(15-19-63)72-44-58(8)69-43-57(7)68-20-13-59(9)79-75(68)76(69)80-72/h11-20,37-49H,10,21-36,50-51H2,1-9H3
InChIKeyNVHDYHWWQTVBHP-UHFFFAOYSA-N
XLogP14.32
TPSA198.37 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.56
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate (CID 58954178) is 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate is CCOCOC(=O)c1cc(OCCOc2cc(C)cc(C)c2)c(C(=O)OCc2cc(OCCOCCOCCOc3ccc(C)cc3)cc(OCCOCCOCCOc3ccc(-c4cc(C)c5cc(C)c6ccc(C)nc6c5n4)cc3)c2)cc1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate?
The InChIKey is NVHDYHWWQTVBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88N2O17/c1-10-83-51-97-78(82)71-49-73(94-35-33-92-64-39-53(3)37-54(4)40-64)70(48-74(71)95-36-34-93-65-41-55(5)38-56(6)42-65)77(81)96-50-60-45-66(90-31-27-86-23-21-84-25-29-88-62-16-11-52(2)12-17-62)47-67(46-60)91-32-28-87-24-22-85-26-30-89-63-18-14-61(15-19-63)72-44-58(8)69-43-57(7)68-20-13-59(9)79-75(68)76(69)80-72/h11-20,37-49H,10,21-36,50-51H2,1-9H3.
What are the key properties of 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate?
1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate has a molecular weight of 1325.56 g/mol, XLogP of 14.32, 40 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 58954178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).