5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene

C22H28NO8P — CID 58329975

IUPAC5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCCOP(=O)(Cc1cc(OC)c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OCOC)c1)OCC
InChIInChI=1S/C22H28NO8P/c1-5-30-32(26,31-6-2)15-18-13-21(28-4)20(22(14-18)29-16-27-3)12-9-17-7-10-19(11-8-17)23(24)25/h7-14H,5-6,15-16H2,1-4H3/b12-9+
InChIKeyOOZNGBOHLWGCLK-FMIVXFBMSA-N
MW465.44 g/mol
LogP5.52
Rot. Bonds13

About 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene

5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 58329975) has the molecular formula C22H28NO8P and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene
PubChem CID58329975
Molecular FormulaC22H28NO8P
Molecular Weight465.44 g/mol
Exact Mass465.16
IUPAC Name5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCCOP(=O)(Cc1cc(OC)c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OCOC)c1)OCC
InChIInChI=1S/C22H28NO8P/c1-5-30-32(26,31-6-2)15-18-13-21(28-4)20(22(14-18)29-16-27-3)12-9-17-7-10-19(11-8-17)23(24)25/h7-14H,5-6,15-16H2,1-4H3/b12-9+
InChIKeyOOZNGBOHLWGCLK-FMIVXFBMSA-N
XLogP5.52
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939
1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
CID 87641751
1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 68978844
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;1,4-bis(bromomethyl)-2,5-dimethoxybenzene;1,4-bis(diethoxyphosphorylmethyl)-2,5-dimethoxybenzene;1,4-dimethoxybenzene;1,4-dimethoxy-2,5-bis[(E)-2-(4-nitrophenyl)ethenyl]benzene;triethyl phosphite
CID 158952215
[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate
CID 68977103
2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
CID 68976094
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methylimidazo[1,2-a]pyridine;2-(2-fluoroethoxy)-1-methoxy-4-nitrobenzene;2-[4-[(E)-2-[2-(2-fluoroethoxy)-4-nitrophenyl]ethenyl]phenyl]-6-methylimidazo[1,2-a]pyridine
CID 158343046
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The IUPAC name of 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene (CID 58329975) is 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene is CCOP(=O)(Cc1cc(OC)c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OCOC)c1)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The InChIKey is OOZNGBOHLWGCLK-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H28NO8P/c1-5-30-32(26,31-6-2)15-18-13-21(28-4)20(22(14-18)29-16-27-3)12-9-17-7-10-19(11-8-17)23(24)25/h7-14H,5-6,15-16H2,1-4H3/b12-9+.
What are the key properties of 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 465.44 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 58329975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).