4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid

C24H14ClFN2O2 — CID 52946057

IUPAC4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(-c3cnc(-c4c(F)cccc4Cl)[nH]3)cc2)cc1
InChIInChI=1S/C24H14ClFN2O2/c25-19-2-1-3-20(26)22(19)23-27-14-21(28-23)17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)24(29)30/h1-3,6-14H,(H,27,28)(H,29,30)
InChIKeyDRNBANNYCFYSDG-UHFFFAOYSA-N
MW416.84 g/mol
LogP5.63
Rot. Bonds3

About 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid

4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid (PubChem CID 52946057) has the molecular formula C24H14ClFN2O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid
PubChem CID52946057
Molecular FormulaC24H14ClFN2O2
Molecular Weight416.84 g/mol
Exact Mass416.07
IUPAC Name4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(-c3cnc(-c4c(F)cccc4Cl)[nH]3)cc2)cc1
InChIInChI=1S/C24H14ClFN2O2/c25-19-2-1-3-20(26)22(19)23-27-14-21(28-23)17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)24(29)30/h1-3,6-14H,(H,27,28)(H,29,30)
InChIKeyDRNBANNYCFYSDG-UHFFFAOYSA-N
XLogP5.63
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.84
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid (CID 52946057) is 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(-c3cnc(-c4c(F)cccc4Cl)[nH]3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid?
The InChIKey is DRNBANNYCFYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN2O2/c25-19-2-1-3-20(26)22(19)23-27-14-21(28-23)17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)24(29)30/h1-3,6-14H,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid?
4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid has a molecular weight of 416.84 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 52946057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).