6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid

C22H17Cl2N3O3 — CID 5276971

About 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid

6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 5276971) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 5276971
• Molecular Formula: C22H17Cl2N3O3
• Molecular Weight: 442.30 g/mol
• Exact Mass: 441.06
• IUPAC Name: 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(CCn2ccnc2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
• InChI: InChI=1S/C22H17Cl2N3O3/c23-18-3-1-2-15(20(18)24)10-14-4-5-19-16(11-14)21(28)17(22(29)30)12-27(19)9-8-26-7-6-25-13-26/h1-7,11-13H,8-10H2,(H,29,30)
• InChIKey: CQEQLHDOLABNJW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.30
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid (CID 5276971) is 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CCn2ccnc2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O.

What is the InChIKey of 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CQEQLHDOLABNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c23-18-3-1-2-15(20(18)24)10-14-4-5-19-16(11-14)21(28)17(22(29)30)12-27(19)9-8-26-7-6-25-13-26/h1-7,11-13H,8-10H2,(H,29,30).

What are the key properties of 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid?

6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 442.30 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).