4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate

C40H38O10 — CID 59221186

About 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate

4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate (PubChem CID 59221186) has the molecular formula C40H38O10 and a molecular weight of 678.73 g/mol. Its IUPAC name is 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
• PubChem CID: 59221186
• Molecular Formula: C40H38O10
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.25
• IUPAC Name: 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
• SMILES: C=C(C)C(=O)OCCOCCOCCOC(=O)c1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C40H38O10/c1-25(2)37(41)47-21-19-45-17-18-46-20-22-48-38(42)28-9-11-30(12-10-28)40(44)50-32-14-16-34-33-15-13-31(23-35(33)27(4)36(34)24-32)49-39(43)29-7-5-26(3)6-8-29/h5-16,23-24,27H,1,17-22H2,2-4H3
• InChIKey: LZWPSQGFYRGYFN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate (CID 59221186) is 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate is C=C(C)C(=O)OCCOCCOCCOC(=O)c1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(C)cc4)ccc2-3)cc1.

What is the InChIKey of 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate?

The InChIKey is LZWPSQGFYRGYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O10/c1-25(2)37(41)47-21-19-45-17-18-46-20-22-48-38(42)28-9-11-30(12-10-28)40(44)50-32-14-16-34-33-15-13-31(23-35(33)27(4)36(34)24-32)49-39(43)29-7-5-26(3)6-8-29/h5-16,23-24,27H,1,17-22H2,2-4H3.

What are the key properties of 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate?

4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 678.73 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 59221186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).