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

C33H33FN2O8 — CID 168800315

About 2-[3-[7-fluoro-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-fluoro-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 168800315) has the molecular formula C33H33FN2O8 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[3-[7-fluoro-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-fluoro-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: 168800315
• Molecular Formula: C33H33FN2O8
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.22
• IUPAC Name: 2-[3-[7-fluoro-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)ccc3nc21
• InChI: InChI=1S/C33H33FN2O8/c1-20(2)31(39)43-17-15-41-27(37)11-13-33(14-12-28(38)42-16-18-44-32(40)21(3)4)24-8-6-5-7-23(24)29-30(33)36-25-10-9-22(34)19-26(25)35-29/h5-10,19H,1,3,11-18H2,2,4H3
• InChIKey: JCGJJGIRFZAWHE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 130.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	4.92
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-fluoro-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-fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate (CID 168800315) is 2-[3-[7-fluoro-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-fluoro-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-fluoro-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)ccc3nc21.

What is the InChIKey of 2-[3-[7-fluoro-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 JCGJJGIRFZAWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O8/c1-20(2)31(39)43-17-15-41-27(37)11-13-33(14-12-28(38)42-16-18-44-32(40)21(3)4)24-8-6-5-7-23(24)29-30(33)36-25-10-9-22(34)19-26(25)35-29/h5-10,19H,1,3,11-18H2,2,4H3.

What are the key properties of 2-[3-[7-fluoro-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-fluoro-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 604.63 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-fluoro-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 168800315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).