2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene

C18H18N2O8 — CID 24854188

IUPAC2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C\c2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H18N2O8/c1-25-15-9-12(10-16(26-2)18(15)28-4)6-5-11-7-13(19(21)22)17(27-3)14(8-11)20(23)24/h5-10H,1-4H3/b6-5-
InChIKeyMOWYNSJVNYPGKM-WAYWQWQTSA-N
MW390.35 g/mol
LogP3.71
Rot. Bonds8

About 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene

2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene (PubChem CID 24854188) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
PubChem CID24854188
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C\c2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H18N2O8/c1-25-15-9-12(10-16(26-2)18(15)28-4)6-5-11-7-13(19(21)22)17(27-3)14(8-11)20(23)24/h5-10H,1-4H3/b6-5-
InChIKeyMOWYNSJVNYPGKM-WAYWQWQTSA-N
XLogP3.71
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.71
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
The IUPAC name of 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene (CID 24854188) is 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
The canonical SMILES for 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene is COc1cc(/C=C\c2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
The InChIKey is MOWYNSJVNYPGKM-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-25-15-9-12(10-16(26-2)18(15)28-4)6-5-11-7-13(19(21)22)17(27-3)14(8-11)20(23)24/h5-10H,1-4H3/b6-5-.
What are the key properties of 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene?
2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene has a molecular weight of 390.35 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 24854188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).