3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid

C21H15Cl2N3O2 — CID 118416919

IUPAC3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cnc3ccccc3c2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O
InChIInChI=1S/C21H15Cl2N3O2/c1-12-19(21(27)28)26(11-15-9-16(22)6-7-17(15)23)20(25-12)14-8-13-4-2-3-5-18(13)24-10-14/h2-10H,11H2,1H3,(H,27,28)
InChIKeyUWGMLIFJEVKTJI-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.46
Rot. Bonds4

About 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid

3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid (PubChem CID 118416919) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid
PubChem CID118416919
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cnc3ccccc3c2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O
InChIInChI=1S/C21H15Cl2N3O2/c1-12-19(21(27)28)26(11-15-9-16(22)6-7-17(15)23)20(25-12)14-8-13-4-2-3-5-18(13)24-10-14/h2-10H,11H2,1H3,(H,27,28)
InChIKeyUWGMLIFJEVKTJI-UHFFFAOYSA-N
XLogP5.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid (CID 118416919) is 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid is Cc1nc(-c2cnc3ccccc3c2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid?
The InChIKey is UWGMLIFJEVKTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-12-19(21(27)28)26(11-15-9-16(22)6-7-17(15)23)20(25-12)14-8-13-4-2-3-5-18(13)24-10-14/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid?
3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid has a molecular weight of 412.28 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 118416919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).