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

C31H25ClF2N2O5 — CID 160918674

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

4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 160918674) has the molecular formula C31H25ClF2N2O5 and a molecular weight of 579.00 g/mol. Its IUPAC name is 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
• PubChem CID: 160918674
• Molecular Formula: C31H25ClF2N2O5
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.14
• IUPAC Name: 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
• SMILES: CNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5Cl)CC4)cc3F)ccnc2cc1OC
• InChI: InChI=1S/C31H25ClF2N2O5/c1-35-30(39)21-15-20-24(16-27(21)40-2)36-10-7-25(20)41-26-6-3-17(11-23(26)34)12-28(37)31(8-9-31)29(38)13-18-4-5-19(33)14-22(18)32/h3-7,10-11,14-16H,8-9,12-13H2,1-2H3,(H,35,39)
• InChIKey: SRSXJZIZWSLRQI-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	6.03
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-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?

The IUPAC name of 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 160918674) is 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

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

The canonical SMILES for 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5Cl)CC4)cc3F)ccnc2cc1OC.

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

The InChIKey is SRSXJZIZWSLRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N2O5/c1-35-30(39)21-15-20-24(16-27(21)40-2)36-10-7-25(20)41-26-6-3-17(11-23(26)34)12-28(37)31(8-9-31)29(38)13-18-4-5-19(33)14-22(18)32/h3-7,10-11,14-16H,8-9,12-13H2,1-2H3,(H,35,39).

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

4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 579.00 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[1-[2-(2-chloro-4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 160918674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).