[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate

C37H32O10 — CID 21036156

About [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate

[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 21036156) has the molecular formula C37H32O10 and a molecular weight of 636.65 g/mol. Its IUPAC name is [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 21036156
• Molecular Formula: C37H32O10
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.20
• IUPAC Name: [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)OCOc1ccc(OCOc2ccc3c(c2)C(CC)c2cc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C37H32O10/c1-4-30-33-19-28(44-21-41-26-11-13-27(14-12-26)43-23-46-36(39)6-3)15-17-31(33)32-18-16-29(20-34(30)32)47-37(40)24-7-9-25(10-8-24)42-22-45-35(38)5-2/h5-20,30H,2-4,21-23H2,1H3
• InChIKey: STINJPQAQLDZED-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 21036156) is [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(OCOc2ccc3c(c2)C(CC)c2cc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)ccc2-3)cc1.

What is the InChIKey of [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is STINJPQAQLDZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O10/c1-4-30-33-19-28(44-21-41-26-11-13-27(14-12-26)43-23-46-36(39)6-3)15-17-31(33)32-18-16-29(20-34(30)32)47-37(40)24-7-9-25(10-8-24)42-22-45-35(38)5-2/h5-20,30H,2-4,21-23H2,1H3.

What are the key properties of [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 636.65 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 21036156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).