6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid

C29H27IN2O4 — CID 160955507

About 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid

6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 160955507) has the molecular formula C29H27IN2O4 and a molecular weight of 594.45 g/mol. Its IUPAC name is 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid
• PubChem CID: 160955507
• Molecular Formula: C29H27IN2O4
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.10
• IUPAC Name: 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid
• SMILES: CCc1ccc(-c2ccc(C(=O)N[C@@H](C)CCc3ccc4[nH]cc(C(=O)O)c(=O)c4c3I)cc2)cc1
• InChI: InChI=1S/C29H27IN2O4/c1-3-18-5-8-19(9-6-18)20-10-12-22(13-11-20)28(34)32-17(2)4-7-21-14-15-24-25(26(21)30)27(33)23(16-31-24)29(35)36/h5-6,8-17H,3-4,7H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t17-/m0/s1
• InChIKey: SWIFSEPJZBOVPA-KRWDZBQOSA-N
• XLogP: 5.81
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid?

The IUPAC name of 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid (CID 160955507) is 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid is CCc1ccc(-c2ccc(C(=O)N[C@@H](C)CCc3ccc4[nH]cc(C(=O)O)c(=O)c4c3I)cc2)cc1.

What is the InChIKey of 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid?

The InChIKey is SWIFSEPJZBOVPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27IN2O4/c1-3-18-5-8-19(9-6-18)20-10-12-22(13-11-20)28(34)32-17(2)4-7-21-14-15-24-25(26(21)30)27(33)23(16-31-24)29(35)36/h5-6,8-17H,3-4,7H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t17-/m0/s1.

What are the key properties of 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid?

6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 594.45 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-[[4-(4-ethylphenyl)benzoyl]amino]butyl]-5-iodo-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 160955507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).