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

C30H24ClFN2O5 — CID 161413932

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

4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 161413932) has the molecular formula C30H24ClFN2O5 and a molecular weight of 546.98 g/mol. Its IUPAC name is 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 161413932
• Molecular Formula: C30H24ClFN2O5
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.14
• IUPAC Name: 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O
• InChI: InChI=1S/C30H24ClFN2O5/c1-38-26-16-23-20(15-21(26)29(33)37)24(8-11-34-23)39-25-7-4-18(12-22(25)31)14-28(36)30(9-10-30)27(35)13-17-2-5-19(32)6-3-17/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H2,33,37)
• InChIKey: VVVGLPUVVXGZMQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	5.63
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-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 161413932) is 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide.

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

The canonical SMILES for 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O.

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

The InChIKey is VVVGLPUVVXGZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN2O5/c1-38-26-16-23-20(15-21(26)29(33)37)24(8-11-34-23)39-25-7-4-18(12-22(25)31)14-28(36)30(9-10-30)27(35)13-17-2-5-19(32)6-3-17/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H2,33,37).

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

4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 546.98 g/mol, XLogP of 5.63, 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-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 161413932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).