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

C23H21BrClN3O2 — CID 159620655

IUPAC2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCc1cc(C#N)ccc1CC(c1ccc(Cl)cc1)c1c(C(=O)O)nc(Br)n1C(C)C
InChIInChI=1S/C23H21BrClN3O2/c1-13(2)28-21(20(22(29)30)27-23(28)24)19(16-6-8-18(25)9-7-16)11-17-5-4-15(12-26)10-14(17)3/h4-10,13,19H,11H2,1-3H3,(H,29,30)
InChIKeyMNVLFVWFOCYXSO-UHFFFAOYSA-N
MW486.80 g/mol
LogP6.13
Rot. Bonds6

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

2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 159620655) has the molecular formula C23H21BrClN3O2 and a molecular weight of 486.80 g/mol. Its IUPAC name is 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID159620655
Molecular FormulaC23H21BrClN3O2
Molecular Weight486.80 g/mol
Exact Mass485.05
IUPAC Name2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCc1cc(C#N)ccc1CC(c1ccc(Cl)cc1)c1c(C(=O)O)nc(Br)n1C(C)C
InChIInChI=1S/C23H21BrClN3O2/c1-13(2)28-21(20(22(29)30)27-23(28)24)19(16-6-8-18(25)9-7-16)11-17-5-4-15(12-26)10-14(17)3/h4-10,13,19H,11H2,1-3H3,(H,29,30)
InChIKeyMNVLFVWFOCYXSO-UHFFFAOYSA-N
XLogP6.13
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile
CID 134186693
2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid
CID 90348585
3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
CID 143974855
1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 114484314
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
6-[(4-chlorophenyl)methylamino]-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 109370132
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile
CID 55071926
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
CID 114482412
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid (CID 159620655) is 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid is Cc1cc(C#N)ccc1CC(c1ccc(Cl)cc1)c1c(C(=O)O)nc(Br)n1C(C)C.
What is the InChIKey of 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is MNVLFVWFOCYXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O2/c1-13(2)28-21(20(22(29)30)27-23(28)24)19(16-6-8-18(25)9-7-16)11-17-5-4-15(12-26)10-14(17)3/h4-10,13,19H,11H2,1-3H3,(H,29,30).
What are the key properties of 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid?
2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 486.80 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 159620655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).