1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene

C22H24N2O8 — CID 123651558

IUPAC1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESO=[N+]([O-])C=Cc1ccc(OCCOCCOCCOc2ccc(C=C[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H24N2O8/c25-23(26)11-9-19-1-5-21(6-2-19)31-17-15-29-13-14-30-16-18-32-22-7-3-20(4-8-22)10-12-24(27)28/h1-12H,13-18H2
InChIKeyGHUFHDIDYJJQRC-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.67
Rot. Bonds15

About 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene

1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene (PubChem CID 123651558) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
PubChem CID123651558
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESO=[N+]([O-])C=Cc1ccc(OCCOCCOCCOc2ccc(C=C[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H24N2O8/c25-23(26)11-9-19-1-5-21(6-2-19)31-17-15-29-13-14-30-16-18-32-22-7-3-20(4-8-22)10-12-24(27)28/h1-12H,13-18H2
InChIKeyGHUFHDIDYJJQRC-UHFFFAOYSA-N
XLogP3.67
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene (CID 123651558) is 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene is O=[N+]([O-])C=Cc1ccc(OCCOCCOCCOc2ccc(C=C[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene?
The InChIKey is GHUFHDIDYJJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c25-23(26)11-9-19-1-5-21(6-2-19)31-17-15-29-13-14-30-16-18-32-22-7-3-20(4-8-22)10-12-24(27)28/h1-12H,13-18H2.
What are the key properties of 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene?
1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene has a molecular weight of 444.44 g/mol, XLogP of 3.67, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 123651558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).