5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid

C26H24FNO2 — CID 67171770

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CNc3ccc(F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C26H24FNO2/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-22(14-12-21)18-28-23-15-16-25(27)24(17-23)26(29)30/h5-8,11-17,28H,2-4,18H2,1H3,(H,29,30)
InChIKeyGNWKJAVARPGJIJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.88
Rot. Bonds7

About 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid (PubChem CID 67171770) has the molecular formula C26H24FNO2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
PubChem CID67171770
Molecular FormulaC26H24FNO2
Molecular Weight401.48 g/mol
Exact Mass401.18
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CNc3ccc(F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C26H24FNO2/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-22(14-12-21)18-28-23-15-16-25(27)24(17-23)26(29)30/h5-8,11-17,28H,2-4,18H2,1H3,(H,29,30)
InChIKeyGNWKJAVARPGJIJ-UHFFFAOYSA-N
XLogP5.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
CID 141168377
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
CID 166247937
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate
CID 142781103
7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 11419288
5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
CID 166263777
5-butyl-2-fluoro-N-methylbenzamide
CID 147314196
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid (CID 67171770) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid is CCCCc1ccc(C#Cc2ccc(CNc3ccc(F)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid?
The InChIKey is GNWKJAVARPGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO2/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-22(14-12-21)18-28-23-15-16-25(27)24(17-23)26(29)30/h5-8,11-17,28H,2-4,18H2,1H3,(H,29,30).
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid?
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid has a molecular weight of 401.48 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 67171770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).