2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid

C18H12ClFN2O3 — CID 91897850

IUPAC2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/Cc2ccc(-c3ccc(F)cc3)o2)ccc1Cl
InChIInChI=1S/C18H12ClFN2O3/c19-16-7-5-13(9-15(16)18(23)24)22-21-10-14-6-8-17(25-14)11-1-3-12(20)4-2-11/h1-9H,10H2,(H,23,24)/b22-21+
InChIKeyONFGRWBEYQTGRY-QURGRASLSA-N
MW358.76 g/mol
LogP5.72
Rot. Bonds5

About 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid

2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid (PubChem CID 91897850) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
PubChem CID91897850
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/Cc2ccc(-c3ccc(F)cc3)o2)ccc1Cl
InChIInChI=1S/C18H12ClFN2O3/c19-16-7-5-13(9-15(16)18(23)24)22-21-10-14-6-8-17(25-14)11-1-3-12(20)4-2-11/h1-9H,10H2,(H,23,24)/b22-21+
InChIKeyONFGRWBEYQTGRY-QURGRASLSA-N
XLogP5.72
TPSA75.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 91933090
2-chloro-5-[(4-phenylphenyl)methyldiazenyl]benzoic acid
CID 91897852
4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
CID 91897834
2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid
CID 91162168
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
2-chloro-5-(1H-indol-3-ylmethyldiazenyl)benzoic acid
CID 91896742
2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137034456
2-fluoro-3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid
CID 81357652
2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
CID 129188183
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
CID 51051706
2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
CID 17058489
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid (CID 91897850) is 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid is O=C(O)c1cc(/N=N/Cc2ccc(-c3ccc(F)cc3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
The InChIKey is ONFGRWBEYQTGRY-QURGRASLSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c19-16-7-5-13(9-15(16)18(23)24)22-21-10-14-6-8-17(25-14)11-1-3-12(20)4-2-11/h1-9H,10H2,(H,23,24)/b22-21+.
What are the key properties of 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid has a molecular weight of 358.76 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid is sourced from PubChem (CID 91897850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).