1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene

C21H17NO3 — CID 11002064

IUPAC1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H17NO3/c23-22(24)20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)25-16-19-4-2-1-3-5-19/h1-15H,16H2/b7-6+
InChIKeyPARNMRYPQGPYSI-VOTSOKGWSA-N
MW331.37 g/mol
LogP5.34
Rot. Bonds6

About 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene

1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene (PubChem CID 11002064) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
PubChem CID11002064
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H17NO3/c23-22(24)20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)25-16-19-4-2-1-3-5-19/h1-15H,16H2/b7-6+
InChIKeyPARNMRYPQGPYSI-VOTSOKGWSA-N
XLogP5.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
The IUPAC name of 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene (CID 11002064) is 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene is O=[N+]([O-])c1ccc(/C=C/c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
The InChIKey is PARNMRYPQGPYSI-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17NO3/c23-22(24)20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)25-16-19-4-2-1-3-5-19/h1-15H,16H2/b7-6+.
What are the key properties of 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene?
1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene has a molecular weight of 331.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 11002064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).