5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine

C40H42N2O8 — CID 162646242

IUPAC5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine
SMILESCOc1ccc(/C=C/c2cnc(/C=C/c3cnc(/C=C/c4ccc(OC)c(OC)c4)c4c3COC(C)(C)O4)c3c2COC(C)(C)O3)cc1OC
InChIInChI=1S/C40H42N2O8/c1-39(2)48-24-30-28(22-41-31(37(30)49-39)15-10-26-12-18-34(44-6)36(20-26)46-8)14-16-32-38-29(23-47-40(3,4)50-38)27(21-42-32)13-9-25-11-17-33(43-5)35(19-25)45-7/h9-22H,23-24H2,1-8H3/b13-9+,15-10+,16-14+
InChIKeySNCQMUJTIWTPEM-JKEJVLTGSA-N
MW678.78 g/mol
LogP8.31
Rot. Bonds10

About 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine

5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine (PubChem CID 162646242) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine
PubChem CID162646242
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Name5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine
SMILESCOc1ccc(/C=C/c2cnc(/C=C/c3cnc(/C=C/c4ccc(OC)c(OC)c4)c4c3COC(C)(C)O4)c3c2COC(C)(C)O3)cc1OC
InChIInChI=1S/C40H42N2O8/c1-39(2)48-24-30-28(22-41-31(37(30)49-39)15-10-26-12-18-34(44-6)36(20-26)46-8)14-16-32-38-29(23-47-40(3,4)50-38)27(21-42-32)13-9-25-11-17-33(43-5)35(19-25)45-7/h9-22H,23-24H2,1-8H3/b13-9+,15-10+,16-14+
InChIKeySNCQMUJTIWTPEM-JKEJVLTGSA-N
XLogP8.31
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine?
The IUPAC name of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine (CID 162646242) is 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine.
What is the SMILES notation for 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine?
The canonical SMILES for 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine is COc1ccc(/C=C/c2cnc(/C=C/c3cnc(/C=C/c4ccc(OC)c(OC)c4)c4c3COC(C)(C)O4)c3c2COC(C)(C)O3)cc1OC.
What is the InChIKey of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine?
The InChIKey is SNCQMUJTIWTPEM-JKEJVLTGSA-N. The full InChI is InChI=1S/C40H42N2O8/c1-39(2)48-24-30-28(22-41-31(37(30)49-39)15-10-26-12-18-34(44-6)36(20-26)46-8)14-16-32-38-29(23-47-40(3,4)50-38)27(21-42-32)13-9-25-11-17-33(43-5)35(19-25)45-7/h9-22H,23-24H2,1-8H3/b13-9+,15-10+,16-14+.
What are the key properties of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine?
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine has a molecular weight of 678.78 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-[(E)-2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl]ethenyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine is sourced from PubChem (CID 162646242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).