4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene

C17H12FNO2 — CID 72700879

IUPAC4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene
SMILESCc1ccc(C#Cc2ccc(F)cc2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C17H12FNO2/c1-13-2-4-14(5-3-13)6-7-15-8-9-17(18)12-16(15)10-11-19(20)21/h2-5,8-12H,1H3/b11-10+
InChIKeyJGZZUHKZCGRJLY-ZHACJKMWSA-N
MW281.29 g/mol
LogP3.78
Rot. Bonds2

About 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene

4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene (PubChem CID 72700879) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene
PubChem CID72700879
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene
SMILESCc1ccc(C#Cc2ccc(F)cc2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C17H12FNO2/c1-13-2-4-14(5-3-13)6-7-15-8-9-17(18)12-16(15)10-11-19(20)21/h2-5,8-12H,1H3/b11-10+
InChIKeyJGZZUHKZCGRJLY-ZHACJKMWSA-N
XLogP3.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene (CID 72700879) is 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene is Cc1ccc(C#Cc2ccc(F)cc2/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene?
The InChIKey is JGZZUHKZCGRJLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-13-2-4-14(5-3-13)6-7-15-8-9-17(18)12-16(15)10-11-19(20)21/h2-5,8-12H,1H3/b11-10+.
What are the key properties of 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene?
4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene has a molecular weight of 281.29 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 72700879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).