6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C23H23ClFNO5 — CID 23083929

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 23083929) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23083929
• Molecular Formula: C23H23ClFNO5
• Molecular Weight: 447.89 g/mol
• Exact Mass: 447.12
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(OC)c21
• InChI: InChI=1S/C23H23ClFNO5/c1-3-5-15(12-27)26-11-17(23(29)30)22(28)16-9-13(10-19(31-2)21(16)26)8-14-6-4-7-18(24)20(14)25/h4,6-7,9-11,15,27H,3,5,8,12H2,1-2H3,(H,29,30)
• InChIKey: GJRBWURXXZCNIC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.89
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 23083929) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is CCCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(OC)c21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GJRBWURXXZCNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-3-5-15(12-27)26-11-17(23(29)30)22(28)16-9-13(10-19(31-2)21(16)26)8-14-6-4-7-18(24)20(14)25/h4,6-7,9-11,15,27H,3,5,8,12H2,1-2H3,(H,29,30).

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23083929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).