7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid

C34H33ClFN3O7 — CID 139415412

About 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid

7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid (PubChem CID 139415412) has the molecular formula C34H33ClFN3O7 and a molecular weight of 650.10 g/mol. Its IUPAC name is 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid
• PubChem CID: 139415412
• Molecular Formula: C34H33ClFN3O7
• Molecular Weight: 650.10 g/mol
• Exact Mass: 649.20
• IUPAC Name: 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid
• SMILES: COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCCCCCC(=O)O
• InChI: InChI=1S/C34H33ClFN3O7/c1-44-28-19-23-25(20-29(28)45-18-5-3-2-4-9-30(40)41)37-17-14-26(23)46-27-8-6-7-24(31(27)35)39-33(43)34(15-16-34)32(42)38-22-12-10-21(36)11-13-22/h6-8,10-14,17,19-20H,2-5,9,15-16,18H2,1H3,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: NOZYLIDBOXMCDQ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.10
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid?

The IUPAC name of 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid (CID 139415412) is 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid.

What is the SMILES notation for 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid?

The canonical SMILES for 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid is COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCCCCCC(=O)O.

What is the InChIKey of 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid?

The InChIKey is NOZYLIDBOXMCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3O7/c1-44-28-19-23-25(20-29(28)45-18-5-3-2-4-9-30(40)41)37-17-14-26(23)46-27-8-6-7-24(31(27)35)39-33(43)34(15-16-34)32(42)38-22-12-10-21(36)11-13-22/h6-8,10-14,17,19-20H,2-5,9,15-16,18H2,1H3,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid?

7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid has a molecular weight of 650.10 g/mol, XLogP of 7.60, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoic acid is sourced from PubChem (CID 139415412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).