1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate

C41H42O10 — CID 68789393

About 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate

1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate (PubChem CID 68789393) has the molecular formula C41H42O10 and a molecular weight of 694.78 g/mol. Its IUPAC name is 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate.

Molecular Properties

• Compound Name: 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate
• PubChem CID: 68789393
• Molecular Formula: C41H42O10
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.28
• IUPAC Name: 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate
• SMILES: C=C(O)C(=O)OC(CC)OC(C)Oc1ccc(C2(c3ccc(OC(C)OC(CC)OC(=O)C(=C)O)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C41H42O10/c1-7-37(50-39(44)25(3)42)48-27(5)46-31-21-17-29(18-22-31)41(35-15-11-9-13-33(35)34-14-10-12-16-36(34)41)30-19-23-32(24-20-30)47-28(6)49-38(8-2)51-40(45)26(4)43/h9-24,27-28,37-38,42-43H,3-4,7-8H2,1-2,5-6H3
• InChIKey: OBOOZJPZMJKXHT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate?

The IUPAC name of 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate (CID 68789393) is 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate.

What is the SMILES notation for 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate?

The canonical SMILES for 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate is C=C(O)C(=O)OC(CC)OC(C)Oc1ccc(C2(c3ccc(OC(C)OC(CC)OC(=O)C(=C)O)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate?

The InChIKey is OBOOZJPZMJKXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O10/c1-7-37(50-39(44)25(3)42)48-27(5)46-31-21-17-29(18-22-31)41(35-15-11-9-13-33(35)34-14-10-12-16-36(34)41)30-19-23-32(24-20-30)47-28(6)49-38(8-2)51-40(45)26(4)43/h9-24,27-28,37-38,42-43H,3-4,7-8H2,1-2,5-6H3.

What are the key properties of 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate?

1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate has a molecular weight of 694.78 g/mol, XLogP of 8.23, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate is sourced from PubChem (CID 68789393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).