5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid

C29H27Cl2FN2O3 — CID 147365532

IUPAC5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)O)c(C(Cc2cccc(Cl)c2F)c2ccc(Cl)cc2C)n1C(C)C
InChIInChI=1S/C29H27Cl2FN2O3/c1-16(2)34-27(26(29(35)36)33-28(34)21-9-5-6-11-24(21)37-4)22(20-13-12-19(30)14-17(20)3)15-18-8-7-10-23(31)25(18)32/h5-14,16,22H,15H2,1-4H3,(H,35,36)
InChIKeyDIBXSPHXEJYKRK-UHFFFAOYSA-N
MW541.45 g/mol
LogP7.97
Rot. Bonds8

About 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid

5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 147365532) has the molecular formula C29H27Cl2FN2O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID147365532
Molecular FormulaC29H27Cl2FN2O3
Molecular Weight541.45 g/mol
Exact Mass540.14
IUPAC Name5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)O)c(C(Cc2cccc(Cl)c2F)c2ccc(Cl)cc2C)n1C(C)C
InChIInChI=1S/C29H27Cl2FN2O3/c1-16(2)34-27(26(29(35)36)33-28(34)21-9-5-6-11-24(21)37-4)22(20-13-12-19(30)14-17(20)3)15-18-8-7-10-23(31)25(18)32/h5-14,16,22H,15H2,1-4H3,(H,35,36)
InChIKeyDIBXSPHXEJYKRK-UHFFFAOYSA-N
XLogP7.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid (CID 147365532) is 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid is COc1ccccc1-c1nc(C(=O)O)c(C(Cc2cccc(Cl)c2F)c2ccc(Cl)cc2C)n1C(C)C.
What is the InChIKey of 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is DIBXSPHXEJYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN2O3/c1-16(2)34-27(26(29(35)36)33-28(34)21-9-5-6-11-24(21)37-4)22(20-13-12-19(30)14-17(20)3)15-18-8-7-10-23(31)25(18)32/h5-14,16,22H,15H2,1-4H3,(H,35,36).
What are the key properties of 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 541.45 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 147365532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).