5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene

C40H40N2O8 — CID 46227737

IUPAC5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene
SMILESCOc1cc(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)c(OC)cc1/C=C/C=C/c1cc(OC)c(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)cc1OC
InChIInChI=1S/C40H40N2O8/c1-25-17-29(18-26(2)39(25)41(43)44)13-15-33-23-35(47-5)31(21-37(33)49-7)11-9-10-12-32-22-38(50-8)34(24-36(32)48-6)16-14-30-19-27(3)40(42(45)46)28(4)20-30/h9-24H,1-8H3/b11-9+,12-10+,15-13+,16-14+
InChIKeyZIMZVNKGECPTFI-UYFZKRQQSA-N
MW676.77 g/mol
LogP9.84
Rot. Bonds13

About 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene

5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene (PubChem CID 46227737) has the molecular formula C40H40N2O8 and a molecular weight of 676.77 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene
PubChem CID46227737
Molecular FormulaC40H40N2O8
Molecular Weight676.77 g/mol
Exact Mass676.28
IUPAC Name5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene
SMILESCOc1cc(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)c(OC)cc1/C=C/C=C/c1cc(OC)c(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)cc1OC
InChIInChI=1S/C40H40N2O8/c1-25-17-29(18-26(2)39(25)41(43)44)13-15-33-23-35(47-5)31(21-37(33)49-7)11-9-10-12-32-22-38(50-8)34(24-36(32)48-6)16-14-30-19-27(3)40(42(45)46)28(4)20-30/h9-24H,1-8H3/b11-9+,12-10+,15-13+,16-14+
InChIKeyZIMZVNKGECPTFI-UYFZKRQQSA-N
XLogP9.84
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene with MolForge

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Related Compounds

1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene
CID 139827300
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
CID 57362990
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene?
The IUPAC name of 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene (CID 46227737) is 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene.
What is the SMILES notation for 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene?
The canonical SMILES for 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene is COc1cc(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)c(OC)cc1/C=C/C=C/c1cc(OC)c(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)cc1OC.
What is the InChIKey of 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene?
The InChIKey is ZIMZVNKGECPTFI-UYFZKRQQSA-N. The full InChI is InChI=1S/C40H40N2O8/c1-25-17-29(18-26(2)39(25)41(43)44)13-15-33-23-35(47-5)31(21-37(33)49-7)11-9-10-12-32-22-38(50-8)34(24-36(32)48-6)16-14-30-19-27(3)40(42(45)46)28(4)20-30/h9-24H,1-8H3/b11-9+,12-10+,15-13+,16-14+.
What are the key properties of 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene?
5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene has a molecular weight of 676.77 g/mol, XLogP of 9.84, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(1E,3E)-4-[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]-2,5-dimethoxyphenyl]buta-1,3-dienyl]-2,5-dimethoxyphenyl]ethenyl]-1,3-dimethyl-2-nitrobenzene is sourced from PubChem (CID 46227737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).