dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate

C36H32N2O6 — CID 139783909

IUPACdimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCc2ccc(Cc3cccnc3)cc2)c(OCc2ccc(Cc3cccnc3)cc2)c1C(=O)OC
InChIInChI=1S/C36H32N2O6/c1-41-35(39)31-15-16-32(43-23-27-11-7-25(8-12-27)19-29-5-3-17-37-21-29)34(33(31)36(40)42-2)44-24-28-13-9-26(10-14-28)20-30-6-4-18-38-22-30/h3-18,21-22H,19-20,23-24H2,1-2H3
InChIKeyGTVDBPGGVWCTJH-UHFFFAOYSA-N
MW588.66 g/mol
LogP6.39
Rot. Bonds12

About dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate

dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate (PubChem CID 139783909) has the molecular formula C36H32N2O6 and a molecular weight of 588.66 g/mol. Its IUPAC name is dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate
PubChem CID139783909
Molecular FormulaC36H32N2O6
Molecular Weight588.66 g/mol
Exact Mass588.23
IUPAC Namedimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCc2ccc(Cc3cccnc3)cc2)c(OCc2ccc(Cc3cccnc3)cc2)c1C(=O)OC
InChIInChI=1S/C36H32N2O6/c1-41-35(39)31-15-16-32(43-23-27-11-7-25(8-12-27)19-29-5-3-17-37-21-29)34(33(31)36(40)42-2)44-24-28-13-9-26(10-14-28)20-30-6-4-18-38-22-30/h3-18,21-22H,19-20,23-24H2,1-2H3
InChIKeyGTVDBPGGVWCTJH-UHFFFAOYSA-N
XLogP6.39
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25174150
(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193609
(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
CID 122193617
(3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
CID 122193619
4-Pyridin-1-ium-1-ylbutyl 4-hexoxy-3,5-dimethoxybenzoate iodide
CID 10370136
Propyl 2-(4-methoxyphenyl)-5-(6-methoxypyridin-3-yl)benzofuran-3-carboxylate
CID 24818794
2-[3-Methoxy-4-[2-[2-[2-[2-[2-methoxy-4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71455310
(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193611
(3Z)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193613
(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193615
5,7-dimethoxy-3-[3-[2-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145979255
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 3,4-dimethoxybenzoate
CID 6262822

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate (CID 139783909) is dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCc2ccc(Cc3cccnc3)cc2)c(OCc2ccc(Cc3cccnc3)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate?
The InChIKey is GTVDBPGGVWCTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O6/c1-41-35(39)31-15-16-32(43-23-27-11-7-25(8-12-27)19-29-5-3-17-37-21-29)34(33(31)36(40)42-2)44-24-28-13-9-26(10-14-28)20-30-6-4-18-38-22-30/h3-18,21-22H,19-20,23-24H2,1-2H3.
What are the key properties of dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate?
dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate has a molecular weight of 588.66 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis[[4-(pyridin-3-ylmethyl)phenyl]methoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 139783909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).