4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C23H17ClF2N4O5 — CID 134334100

About 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334100) has the molecular formula C23H17ClF2N4O5 and a molecular weight of 502.86 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 134334100
• Molecular Formula: C23H17ClF2N4O5
• Molecular Weight: 502.86 g/mol
• Exact Mass: 502.09
• IUPAC Name: 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
• InChI: InChI=1S/C23H17ClF2N4O5/c1-34-17-8-15-11(7-12(17)23(27)33)16(4-5-28-15)35-10-2-3-14(13(24)6-10)30-20-19(21(31)22(20)32)29-9-18(25)26/h2-8,18,29-30H,9H2,1H3,(H2,27,33)
• InChIKey: KKXGKNSNDMMLAT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.86
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134334100) is 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.

What is the InChIKey of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is KKXGKNSNDMMLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O5/c1-34-17-8-15-11(7-12(17)23(27)33)16(4-5-28-15)35-10-2-3-14(13(24)6-10)30-20-19(21(31)22(20)32)29-9-18(25)26/h2-8,18,29-30H,9H2,1H3,(H2,27,33).

What are the key properties of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 502.86 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).