2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate

C33H32F2N2O8 — CID 168800297

About 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 168800297) has the molecular formula C33H32F2N2O8 and a molecular weight of 622.62 g/mol. Its IUPAC name is 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 168800297
• Molecular Formula: C33H32F2N2O8
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.21
• IUPAC Name: 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOC(=O)CCC1(CCC(=O)OCCOC(=O)C(=C)C)c2ccccc2-c2nc3cc(F)c(F)cc3nc21
• InChI: InChI=1S/C33H32F2N2O8/c1-19(2)31(40)44-15-13-42-27(38)9-11-33(12-10-28(39)43-14-16-45-32(41)20(3)4)22-8-6-5-7-21(22)29-30(33)37-26-18-24(35)23(34)17-25(26)36-29/h5-8,17-18H,1,3,9-16H2,2,4H3
• InChIKey: WIKWVKKMQAKNLL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 130.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate (CID 168800297) is 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCC1(CCC(=O)OCCOC(=O)C(=C)C)c2ccccc2-c2nc3cc(F)c(F)cc3nc21.

What is the InChIKey of 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate?

The InChIKey is WIKWVKKMQAKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N2O8/c1-19(2)31(40)44-15-13-42-27(38)9-11-33(12-10-28(39)43-14-16-45-32(41)20(3)4)22-8-6-5-7-21(22)29-30(33)37-26-18-24(35)23(34)17-25(26)36-29/h5-8,17-18H,1,3,9-16H2,2,4H3.

What are the key properties of 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate?

2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 622.62 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7,8-difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 168800297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).