[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate

C36H31NO6 — CID 89267613

About [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate

[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate (PubChem CID 89267613) has the molecular formula C36H31NO6 and a molecular weight of 573.65 g/mol. Its IUPAC name is [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate.

Molecular Properties

• Compound Name: [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate
• PubChem CID: 89267613
• Molecular Formula: C36H31NO6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.22
• IUPAC Name: [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate
• SMILES: C=CCOCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(C#N)cc4)ccc2-3)cc1
• InChI: InChI=1S/C36H31NO6/c1-3-18-40-19-4-5-20-41-28-12-10-27(11-13-28)36(39)43-30-15-17-32-31-16-14-29(21-33(31)24(2)34(32)22-30)42-35(38)26-8-6-25(23-37)7-9-26/h3,6-17,21-22,24H,1,4-5,18-20H2,2H3
• InChIKey: OGVWDBYFNSRSKF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 94.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate?

The IUPAC name of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate (CID 89267613) is [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate.

What is the SMILES notation for [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate?

The canonical SMILES for [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate is C=CCOCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(C#N)cc4)ccc2-3)cc1.

What is the InChIKey of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate?

The InChIKey is OGVWDBYFNSRSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO6/c1-3-18-40-19-4-5-20-41-28-12-10-27(11-13-28)36(39)43-30-15-17-32-31-16-14-29(21-33(31)24(2)34(32)22-30)42-35(38)26-8-6-25(23-37)7-9-26/h3,6-17,21-22,24H,1,4-5,18-20H2,2H3.

What are the key properties of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate?

[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate has a molecular weight of 573.65 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 89267613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).