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

C19H19NO5 — CID 54757637

IUPAC1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene
SMILESCOc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccccc2)c(OC)c1OC
InChIInChI=1S/C19H19NO5/c1-23-17-13-15(11-12-20(21)22)16(18(24-2)19(17)25-3)10-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b10-9+,12-11+
InChIKeyGLGPYLMOGOTFEC-HULFFUFUSA-N
MW341.36 g/mol
LogP4.13
Rot. Bonds7

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

1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene (PubChem CID 54757637) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene
PubChem CID54757637
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene
SMILESCOc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccccc2)c(OC)c1OC
InChIInChI=1S/C19H19NO5/c1-23-17-13-15(11-12-20(21)22)16(18(24-2)19(17)25-3)10-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b10-9+,12-11+
InChIKeyGLGPYLMOGOTFEC-HULFFUFUSA-N
XLogP4.13
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene (CID 54757637) is 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene is COc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccccc2)c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene?
The InChIKey is GLGPYLMOGOTFEC-HULFFUFUSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-17-13-15(11-12-20(21)22)16(18(24-2)19(17)25-3)10-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b10-9+,12-11+.
What are the key properties of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene?
1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene has a molecular weight of 341.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 54757637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).