1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene

C22H27NO3 — CID 19835485

IUPAC1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
SMILESC=C(c1ccc(OCCCCCCCC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO3/c1-3-4-5-6-7-8-17-26-22-15-11-20(12-16-22)18(2)19-9-13-21(14-10-19)23(24)25/h9-16H,2-8,17H2,1H3
InChIKeyUYKVYKGOZKEFII-UHFFFAOYSA-N
MW353.46 g/mol
LogP6.40
Rot. Bonds11

About 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene

1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene (PubChem CID 19835485) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
PubChem CID19835485
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
SMILESC=C(c1ccc(OCCCCCCCC)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO3/c1-3-4-5-6-7-8-17-26-22-15-11-20(12-16-22)18(2)19-9-13-21(14-10-19)23(24)25/h9-16H,2-8,17H2,1H3
InChIKeyUYKVYKGOZKEFII-UHFFFAOYSA-N
XLogP6.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene?
The IUPAC name of 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene (CID 19835485) is 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene is C=C(c1ccc(OCCCCCCCC)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene?
The InChIKey is UYKVYKGOZKEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-4-5-6-7-8-17-26-22-15-11-20(12-16-22)18(2)19-9-13-21(14-10-19)23(24)25/h9-16H,2-8,17H2,1H3.
What are the key properties of 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene?
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene has a molecular weight of 353.46 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 19835485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).