5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole

C20H19NO7 — CID 54757636

IUPAC5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole
SMILESCOc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC
InChIInChI=1S/C20H19NO7/c1-24-18-11-14(8-9-21(22)23)15(19(25-2)20(18)26-3)6-4-13-5-7-16-17(10-13)28-12-27-16/h4-11H,12H2,1-3H3/b6-4+,9-8+
InChIKeyULSHPMIXUJAAAO-ICNYKPIKSA-N
MW385.37 g/mol
LogP3.86
Rot. Bonds7

About 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole

5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole (PubChem CID 54757636) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole
PubChem CID54757636
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole
SMILESCOc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC
InChIInChI=1S/C20H19NO7/c1-24-18-11-14(8-9-21(22)23)15(19(25-2)20(18)26-3)6-4-13-5-7-16-17(10-13)28-12-27-16/h4-11H,12H2,1-3H3/b6-4+,9-8+
InChIKeyULSHPMIXUJAAAO-ICNYKPIKSA-N
XLogP3.86
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole (CID 54757636) is 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole is COc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC.
What is the InChIKey of 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole?
The InChIKey is ULSHPMIXUJAAAO-ICNYKPIKSA-N. The full InChI is InChI=1S/C20H19NO7/c1-24-18-11-14(8-9-21(22)23)15(19(25-2)20(18)26-3)6-4-13-5-7-16-17(10-13)28-12-27-16/h4-11H,12H2,1-3H3/b6-4+,9-8+.
What are the key properties of 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole?
5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole has a molecular weight of 385.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 54757636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).