4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde

C21H12FNO3 — CID 178144167

IUPAC4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc([N+](=O)[O-])cc2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H12FNO3/c22-19-9-4-15(5-10-19)1-8-18-13-20(23(25)26)11-12-21(18)17-6-2-16(14-24)3-7-17/h2-7,9-14H
InChIKeyIIMRFSQSSZHXBP-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.61
Rot. Bonds3

About 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde

4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde (PubChem CID 178144167) has the molecular formula C21H12FNO3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde
PubChem CID178144167
Molecular FormulaC21H12FNO3
Molecular Weight345.33 g/mol
Exact Mass345.08
IUPAC Name4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc([N+](=O)[O-])cc2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H12FNO3/c22-19-9-4-15(5-10-19)1-8-18-13-20(23(25)26)11-12-21(18)17-6-2-16(14-24)3-7-17/h2-7,9-14H
InChIKeyIIMRFSQSSZHXBP-UHFFFAOYSA-N
XLogP4.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene
CID 87955894
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
CID 53359467
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine
CID 178144161
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-(4-fluorophenyl)-N-[4-(4-nitrophenyl)phenyl]methanimine
CID 21177104

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde?
The IUPAC name of 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde (CID 178144167) is 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde.
What is the SMILES notation for 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde?
The canonical SMILES for 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde is O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde?
The InChIKey is IIMRFSQSSZHXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FNO3/c22-19-9-4-15(5-10-19)1-8-18-13-20(23(25)26)11-12-21(18)17-6-2-16(14-24)3-7-17/h2-7,9-14H.
What are the key properties of 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde?
4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde has a molecular weight of 345.33 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde is sourced from PubChem (CID 178144167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).