2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid

C22H21BrCl2N2O2 — CID 159479961

IUPAC2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1CC(c1ccc(Cl)cc1)c1c(C(=O)O)nc(Br)n1C(C)C
InChIInChI=1S/C22H21BrCl2N2O2/c1-12(2)27-20(19(21(28)29)26-22(27)23)18(14-5-8-16(24)9-6-14)11-15-10-17(25)7-4-13(15)3/h4-10,12,18H,11H2,1-3H3,(H,28,29)
InChIKeyLWWMPZZQFXRMBP-UHFFFAOYSA-N
MW496.23 g/mol
LogP6.91
Rot. Bonds6

About 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid

2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 159479961) has the molecular formula C22H21BrCl2N2O2 and a molecular weight of 496.23 g/mol. Its IUPAC name is 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID159479961
Molecular FormulaC22H21BrCl2N2O2
Molecular Weight496.23 g/mol
Exact Mass494.02
IUPAC Name2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1CC(c1ccc(Cl)cc1)c1c(C(=O)O)nc(Br)n1C(C)C
InChIInChI=1S/C22H21BrCl2N2O2/c1-12(2)27-20(19(21(28)29)26-22(27)23)18(14-5-8-16(24)9-6-14)11-15-10-17(25)7-4-13(15)3/h4-10,12,18H,11H2,1-3H3,(H,28,29)
InChIKeyLWWMPZZQFXRMBP-UHFFFAOYSA-N
XLogP6.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.23
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
CID 159620655
ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
CID 158770465
2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid
CID 90348585
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
CID 149172010
ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 138657312
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
(2R)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711132
(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711131
5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 147365532
2-chloro-3-(5-chloro-2-methylphenyl)propanoyl chloride
CID 82054638
5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid
CID 139500669
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid (CID 159479961) is 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid is Cc1ccc(Cl)cc1CC(c1ccc(Cl)cc1)c1c(C(=O)O)nc(Br)n1C(C)C.
What is the InChIKey of 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is LWWMPZZQFXRMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N2O2/c1-12(2)27-20(19(21(28)29)26-22(27)23)18(14-5-8-16(24)9-6-14)11-15-10-17(25)7-4-13(15)3/h4-10,12,18H,11H2,1-3H3,(H,28,29).
What are the key properties of 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 496.23 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 159479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).