2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid

C21H20BrCl2N3O2 — CID 90348585

IUPAC2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCc1cc(Cl)ccc1C(Nc1cccc(Cl)c1)c1c(C(=O)O)nc(Br)n1C(C)C
InChIInChI=1S/C21H20BrCl2N3O2/c1-11(2)27-19(18(20(28)29)26-21(27)22)17(16-8-7-14(24)9-12(16)3)25-15-6-4-5-13(23)10-15/h4-11,17,25H,1-3H3,(H,28,29)
InChIKeyIIBOUQYBHWPZQW-UHFFFAOYSA-N
MW497.22 g/mol
LogP6.74
Rot. Bonds6

About 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid

2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 90348585) has the molecular formula C21H20BrCl2N3O2 and a molecular weight of 497.22 g/mol. Its IUPAC name is 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID90348585
Molecular FormulaC21H20BrCl2N3O2
Molecular Weight497.22 g/mol
Exact Mass495.01
IUPAC Name2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCc1cc(Cl)ccc1C(Nc1cccc(Cl)c1)c1c(C(=O)O)nc(Br)n1C(C)C
InChIInChI=1S/C21H20BrCl2N3O2/c1-11(2)27-19(18(20(28)29)26-21(27)22)17(16-8-7-14(24)9-12(16)3)25-15-6-4-5-13(23)10-15/h4-11,17,25H,1-3H3,(H,28,29)
InChIKeyIIBOUQYBHWPZQW-UHFFFAOYSA-N
XLogP6.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.22
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 147365532
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2R)-N-(4-bromo-3-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 92647263
(2S)-N-(4-bromo-3-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 92647264
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
(2S)-2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 7917269
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
N-(3-chlorophenyl)-6-methylpyridine-2-carboxamide
CID 31698646
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid (CID 90348585) is 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid is Cc1cc(Cl)ccc1C(Nc1cccc(Cl)c1)c1c(C(=O)O)nc(Br)n1C(C)C.
What is the InChIKey of 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is IIBOUQYBHWPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N3O2/c1-11(2)27-19(18(20(28)29)26-21(27)22)17(16-8-7-14(24)9-12(16)3)25-15-6-4-5-13(23)10-15/h4-11,17,25H,1-3H3,(H,28,29).
What are the key properties of 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid?
2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 497.22 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-chloroanilino)-(4-chloro-2-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 90348585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).