4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid

C36H32Cl2FN3O4 — CID 72651782

IUPAC4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid
SMILESCCCCn1cc(-c2ccc(Cl)cc2Cl)nc1C(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C36H32Cl2FN3O4/c1-2-3-17-42-21-33(30-16-13-27(37)20-31(30)38)40-34(42)32(41-35(43)26-5-4-6-28(39)19-26)18-23-9-14-29(15-10-23)46-22-24-7-11-25(12-8-24)36(44)45/h4-16,19-21,32H,2-3,17-18,22H2,1H3,(H,41,43)(H,44,45)
InChIKeyXQKBMYGXZRVMII-UHFFFAOYSA-N
MW660.57 g/mol
LogP8.79
Rot. Bonds13

About 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid

4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid (PubChem CID 72651782) has the molecular formula C36H32Cl2FN3O4 and a molecular weight of 660.57 g/mol. Its IUPAC name is 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid
PubChem CID72651782
Molecular FormulaC36H32Cl2FN3O4
Molecular Weight660.57 g/mol
Exact Mass659.18
IUPAC Name4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid
SMILESCCCCn1cc(-c2ccc(Cl)cc2Cl)nc1C(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C36H32Cl2FN3O4/c1-2-3-17-42-21-33(30-16-13-27(37)20-31(30)38)40-34(42)32(41-35(43)26-5-4-6-28(39)19-26)18-23-9-14-29(15-10-23)46-22-24-7-11-25(12-8-24)36(44)45/h4-16,19-21,32H,2-3,17-18,22H2,1H3,(H,41,43)(H,44,45)
InChIKeyXQKBMYGXZRVMII-UHFFFAOYSA-N
XLogP8.79
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.57
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid (CID 72651782) is 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid is CCCCn1cc(-c2ccc(Cl)cc2Cl)nc1C(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)c1cccc(F)c1.
What is the InChIKey of 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid?
The InChIKey is XQKBMYGXZRVMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2FN3O4/c1-2-3-17-42-21-33(30-16-13-27(37)20-31(30)38)40-34(42)32(41-35(43)26-5-4-6-28(39)19-26)18-23-9-14-29(15-10-23)46-22-24-7-11-25(12-8-24)36(44)45/h4-16,19-21,32H,2-3,17-18,22H2,1H3,(H,41,43)(H,44,45).
What are the key properties of 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid?
4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid has a molecular weight of 660.57 g/mol, XLogP of 8.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[1-butyl-4-(2,4-dichlorophenyl)imidazol-2-yl]-2-[(3-fluorobenzoyl)amino]ethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 72651782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).