[9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate

C35H35NO9 — CID 163920340

About [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate

[9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate (PubChem CID 163920340) has the molecular formula C35H35NO9 and a molecular weight of 613.66 g/mol. Its IUPAC name is [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate
• PubChem CID: 163920340
• Molecular Formula: C35H35NO9
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.23
• IUPAC Name: [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate
• SMILES: C=CC(=O)OCCCOC(C)Oc1ccc2c(c1)C(C#N)c1cc(OC(=O)c3ccc(OCCCOC(O)C=C)cc3)ccc1-2
• InChI: InChI=1S/C35H35NO9/c1-4-33(37)42-18-6-16-40-23(3)44-26-12-14-28-29-15-13-27(21-31(29)32(22-36)30(28)20-26)45-35(39)24-8-10-25(11-9-24)41-17-7-19-43-34(38)5-2/h4-5,8-15,20-21,23,32,34,38H,1-2,6-7,16-19H2,3H3
• InChIKey: QZWWCIGYJHXMCG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 133.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate?

The IUPAC name of [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate (CID 163920340) is [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate.

What is the SMILES notation for [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate?

The canonical SMILES for [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate is C=CC(=O)OCCCOC(C)Oc1ccc2c(c1)C(C#N)c1cc(OC(=O)c3ccc(OCCCOC(O)C=C)cc3)ccc1-2.

What is the InChIKey of [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate?

The InChIKey is QZWWCIGYJHXMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO9/c1-4-33(37)42-18-6-16-40-23(3)44-26-12-14-28-29-15-13-27(21-31(29)32(22-36)30(28)20-26)45-35(39)24-8-10-25(11-9-24)41-17-7-19-43-34(38)5-2/h4-5,8-15,20-21,23,32,34,38H,1-2,6-7,16-19H2,3H3.

What are the key properties of [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate?

[9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate has a molecular weight of 613.66 g/mol, XLogP of 5.69, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate is sourced from PubChem (CID 163920340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).