4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

C31H26ClFN2O5 — CID 159048085

About 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 159048085) has the molecular formula C31H26ClFN2O5 and a molecular weight of 561.01 g/mol. Its IUPAC name is 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
• PubChem CID: 159048085
• Molecular Formula: C31H26ClFN2O5
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.15
• IUPAC Name: 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
• SMILES: CNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
• InChI: InChI=1S/C31H26ClFN2O5/c1-34-30(38)22-16-21-24(17-27(22)39-2)35-12-9-25(21)40-26-8-5-19(13-23(26)32)15-29(37)31(10-11-31)28(36)14-18-3-6-20(33)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3,(H,34,38)
• InChIKey: JWXHKSPLYFZNLY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?

The IUPAC name of 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 159048085) is 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?

The canonical SMILES for 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC.

What is the InChIKey of 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?

The InChIKey is JWXHKSPLYFZNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O5/c1-34-30(38)22-16-21-24(17-27(22)39-2)35-12-9-25(21)40-26-8-5-19(13-23(26)32)15-29(37)31(10-11-31)28(36)14-18-3-6-20(33)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3,(H,34,38).

What are the key properties of 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?

4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 561.01 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 159048085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).