methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate

C31H25ClFNO6 — CID 158311198

About methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate

methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate (PubChem CID 158311198) has the molecular formula C31H25ClFNO6 and a molecular weight of 561.99 g/mol. Its IUPAC name is methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate
• PubChem CID: 158311198
• Molecular Formula: C31H25ClFNO6
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.14
• IUPAC Name: methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate
• SMILES: COC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
• InChI: InChI=1S/C31H25ClFNO6/c1-38-27-17-24-21(16-22(27)30(37)39-2)25(9-12-34-24)40-26-8-5-19(13-23(26)32)15-29(36)31(10-11-31)28(35)14-18-3-6-20(33)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3
• InChIKey: GNRWOZZLBZBBQD-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 91.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate?

The IUPAC name of methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate (CID 158311198) is methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate.

What is the SMILES notation for methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate?

The canonical SMILES for methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate is COC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC.

What is the InChIKey of methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate?

The InChIKey is GNRWOZZLBZBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFNO6/c1-38-27-17-24-21(16-22(27)30(37)39-2)25(9-12-34-24)40-26-8-5-19(13-23(26)32)15-29(36)31(10-11-31)28(35)14-18-3-6-20(33)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3.

What are the key properties of methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate?

methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate has a molecular weight of 561.99 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate is sourced from PubChem (CID 158311198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).