6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid

C26H29ClFNO6 — CID 76590381

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid (PubChem CID 76590381) has the molecular formula C26H29ClFNO6 and a molecular weight of 505.97 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 76590381
• Molecular Formula: C26H29ClFNO6
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.17
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
• InChI: InChI=1S/C26H29ClFNO6/c1-15(2)22(14-30)29-13-19(26(32)33)25(31)18-11-17(10-16-6-4-7-20(27)24(16)28)23(12-21(18)29)35-9-5-8-34-3/h4,6-7,11-13,15,22,30H,5,8-10,14H2,1-3H3,(H,32,33)
• InChIKey: JLWFNZPMQSUJIL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid (CID 76590381) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid is COCCCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JLWFNZPMQSUJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFNO6/c1-15(2)22(14-30)29-13-19(26(32)33)25(31)18-11-17(10-16-6-4-7-20(27)24(16)28)23(12-21(18)29)35-9-5-8-34-3/h4,6-7,11-13,15,22,30H,5,8-10,14H2,1-3H3,(H,32,33).

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 505.97 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 76590381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).