1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene

C20H21NO6 — CID 54669837

IUPAC1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene
SMILESCOc1ccc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C20H21NO6/c1-24-16-8-5-14(6-9-16)7-10-17-15(11-12-21(22)23)13-18(25-2)20(27-4)19(17)26-3/h5-13H,1-4H3/b10-7+,12-11+
InChIKeyPAAQGOFRCKUKKX-OFJXCKHESA-N
MW371.39 g/mol
LogP4.14
Rot. Bonds8

About 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene

1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene (PubChem CID 54669837) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene
PubChem CID54669837
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene
SMILESCOc1ccc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C20H21NO6/c1-24-16-8-5-14(6-9-16)7-10-17-15(11-12-21(22)23)13-18(25-2)20(27-4)19(17)26-3/h5-13H,1-4H3/b10-7+,12-11+
InChIKeyPAAQGOFRCKUKKX-OFJXCKHESA-N
XLogP4.14
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene (CID 54669837) is 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene is COc1ccc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc1.
What is the InChIKey of 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene?
The InChIKey is PAAQGOFRCKUKKX-OFJXCKHESA-N. The full InChI is InChI=1S/C20H21NO6/c1-24-16-8-5-14(6-9-16)7-10-17-15(11-12-21(22)23)13-18(25-2)20(27-4)19(17)26-3/h5-13H,1-4H3/b10-7+,12-11+.
What are the key properties of 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene?
1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene has a molecular weight of 371.39 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 54669837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).