diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate

C36H36N2O8 — CID 11006673

IUPACdiethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(OC)c(-c2ccc3ccc4ccc(-c5c(OC)cccc5OC)nc4c3n2)c(OC)c1)C(=O)OCC
InChIInChI=1S/C36H36N2O8/c1-7-45-35(39)24(36(40)46-8-2)18-21-19-29(43-5)32(30(20-21)44-6)26-17-15-23-13-12-22-14-16-25(37-33(22)34(23)38-26)31-27(41-3)10-9-11-28(31)42-4/h9-17,19-20,24H,7-8,18H2,1-6H3
InChIKeyOSXDAXODLXIVPE-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.44
Rot. Bonds12

About diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate

diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate (PubChem CID 11006673) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate
PubChem CID11006673
Molecular FormulaC36H36N2O8
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Namediethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(OC)c(-c2ccc3ccc4ccc(-c5c(OC)cccc5OC)nc4c3n2)c(OC)c1)C(=O)OCC
InChIInChI=1S/C36H36N2O8/c1-7-45-35(39)24(36(40)46-8-2)18-21-19-29(43-5)32(30(20-21)44-6)26-17-15-23-13-12-22-14-16-25(37-33(22)34(23)38-26)31-27(41-3)10-9-11-28(31)42-4/h9-17,19-20,24H,7-8,18H2,1-6H3
InChIKeyOSXDAXODLXIVPE-UHFFFAOYSA-N
XLogP6.44
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline
CID 11813089
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-(8-methoxy-2-methylquinolin-3-yl)acetate
CID 171788302
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
5-(2,6-dimethoxyphenyl)-2H-tetrazole
CID 10726952

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate (CID 11006673) is diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(OC)c(-c2ccc3ccc4ccc(-c5c(OC)cccc5OC)nc4c3n2)c(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate?
The InChIKey is OSXDAXODLXIVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-7-45-35(39)24(36(40)46-8-2)18-21-19-29(43-5)32(30(20-21)44-6)26-17-15-23-13-12-22-14-16-25(37-33(22)34(23)38-26)31-27(41-3)10-9-11-28(31)42-4/h9-17,19-20,24H,7-8,18H2,1-6H3.
What are the key properties of diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate?
diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate has a molecular weight of 624.69 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate is sourced from PubChem (CID 11006673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).