4-chloro-2-nitro-1-(4-octylphenyl)benzene

C20H24ClNO2 — CID 54766745

IUPAC4-chloro-2-nitro-1-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24ClNO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(21)15-20(19)22(23)24/h9-15H,2-8H2,1H3
InChIKeyULOCSMWXFSEYGO-UHFFFAOYSA-N
MW345.87 g/mol
LogP6.82
Rot. Bonds9

About 4-chloro-2-nitro-1-(4-octylphenyl)benzene

4-chloro-2-nitro-1-(4-octylphenyl)benzene (PubChem CID 54766745) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-(4-octylphenyl)benzene.

Molecular Properties

Compound Name4-chloro-2-nitro-1-(4-octylphenyl)benzene
PubChem CID54766745
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name4-chloro-2-nitro-1-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24ClNO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(21)15-20(19)22(23)24/h9-15H,2-8H2,1H3
InChIKeyULOCSMWXFSEYGO-UHFFFAOYSA-N
XLogP6.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 4-chloro-2-nitro-1-(4-octylphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene
CID 158213667
5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
2-nitro-4-octadecylphenol
CID 19847264
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
(2-chloro-5-nitrophenyl)-[4-[2,5-difluoro-4-(4-pentylphenyl)phenyl]phenyl]methanone
CID 142671136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-(4-octylphenyl)benzene?
The IUPAC name of 4-chloro-2-nitro-1-(4-octylphenyl)benzene (CID 54766745) is 4-chloro-2-nitro-1-(4-octylphenyl)benzene.
What is the SMILES notation for 4-chloro-2-nitro-1-(4-octylphenyl)benzene?
The canonical SMILES for 4-chloro-2-nitro-1-(4-octylphenyl)benzene is CCCCCCCCc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-nitro-1-(4-octylphenyl)benzene?
The InChIKey is ULOCSMWXFSEYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-14-13-18(21)15-20(19)22(23)24/h9-15H,2-8H2,1H3.
What are the key properties of 4-chloro-2-nitro-1-(4-octylphenyl)benzene?
4-chloro-2-nitro-1-(4-octylphenyl)benzene has a molecular weight of 345.87 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-(4-octylphenyl)benzene is sourced from PubChem (CID 54766745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).