2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane

C40H46O3 — CID 89267632

About 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane

2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane (PubChem CID 89267632) has the molecular formula C40H46O3 and a molecular weight of 574.81 g/mol. Its IUPAC name is 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
• PubChem CID: 89267632
• Molecular Formula: C40H46O3
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.34
• IUPAC Name: 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
• SMILES: CCCc1ccc(C(C)c2ccc3c(c2)C(C)c2cc(C(C)c4ccc(OCCCCOCC5CO5)cc4)ccc2-3)cc1
• InChI: InChI=1S/C40H46O3/c1-5-8-30-9-11-31(12-10-30)27(2)33-15-19-37-38-20-16-34(24-40(38)29(4)39(37)23-33)28(3)32-13-17-35(18-14-32)42-22-7-6-21-41-25-36-26-43-36/h9-20,23-24,27-29,36H,5-8,21-22,25-26H2,1-4H3
• InChIKey: GQGIACQCFFAOBN-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 30.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

The IUPAC name of 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane (CID 89267632) is 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane.

What is the SMILES notation for 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

The canonical SMILES for 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane is CCCc1ccc(C(C)c2ccc3c(c2)C(C)c2cc(C(C)c4ccc(OCCCCOCC5CO5)cc4)ccc2-3)cc1.

What is the InChIKey of 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

The InChIKey is GQGIACQCFFAOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O3/c1-5-8-30-9-11-31(12-10-30)27(2)33-15-19-37-38-20-16-34(24-40(38)29(4)39(37)23-33)28(3)32-13-17-35(18-14-32)42-22-7-6-21-41-25-36-26-43-36/h9-20,23-24,27-29,36H,5-8,21-22,25-26H2,1-4H3.

What are the key properties of 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane?

2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane has a molecular weight of 574.81 g/mol, XLogP of 9.65, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1-[9-methyl-7-[1-(4-propylphenyl)ethyl]-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane is sourced from PubChem (CID 89267632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).