3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal

C32H27F2NO6 — CID 165009767

About 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal

3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal (PubChem CID 165009767) has the molecular formula C32H27F2NO6 and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal.

Molecular Properties

• Compound Name: 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
• PubChem CID: 165009767
• Molecular Formula: C32H27F2NO6
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC=O
• InChI: InChI=1S/C32H27F2NO6/c1-39-28-18-23-25(19-29(28)40-14-2-13-36)35-12-9-26(23)41-27-8-5-21(15-24(27)34)17-31(38)32(10-11-32)30(37)16-20-3-6-22(33)7-4-20/h3-9,12-13,15,18-19H,2,10-11,14,16-17H2,1H3
• InChIKey: JNEVPGWPSGVJOF-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 91.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal?

The IUPAC name of 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal (CID 165009767) is 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal.

What is the SMILES notation for 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal?

The canonical SMILES for 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC=O.

What is the InChIKey of 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal?

The InChIKey is JNEVPGWPSGVJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2NO6/c1-39-28-18-23-25(19-29(28)40-14-2-13-36)35-12-9-26(23)41-27-8-5-21(15-24(27)34)17-31(38)32(10-11-32)30(37)16-20-3-6-22(33)7-4-20/h3-9,12-13,15,18-19H,2,10-11,14,16-17H2,1H3.

What are the key properties of 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal?

3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal has a molecular weight of 559.57 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal is sourced from PubChem (CID 165009767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).