[2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate

C46H58O3 — CID 89359515

About [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate

[2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate (PubChem CID 89359515) has the molecular formula C46H58O3 and a molecular weight of 658.97 g/mol. Its IUPAC name is [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate.

Molecular Properties

• Compound Name: [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate
• PubChem CID: 89359515
• Molecular Formula: C46H58O3
• Molecular Weight: 658.97 g/mol
• Exact Mass: 658.44
• IUPAC Name: [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate
• SMILES: CCCCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)(CC)CCCCC)c(C)c3)c3ccccc3-c3ccccc32)cc1C
• InChI: InChI=1S/C46H58O3/c1-9-13-19-29-44(7,11-3)43(47)48-41-27-25-35(31-33(41)5)46(39-23-17-15-21-37(39)38-22-16-18-24-40(38)46)36-26-28-42(34(6)32-36)49-45(8,12-4)30-20-14-10-2/h15-18,21-28,31-32H,9-14,19-20,29-30H2,1-8H3
• InChIKey: BPTWHFCGFHRMMO-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.97
LogP ≤ 5	12.70
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate?

The IUPAC name of [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate (CID 89359515) is [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate.

What is the SMILES notation for [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate?

The canonical SMILES for [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate is CCCCCC(C)(CC)Oc1ccc(C2(c3ccc(OC(=O)C(C)(CC)CCCCC)c(C)c3)c3ccccc3-c3ccccc32)cc1C.

What is the InChIKey of [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate?

The InChIKey is BPTWHFCGFHRMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O3/c1-9-13-19-29-44(7,11-3)43(47)48-41-27-25-35(31-33(41)5)46(39-23-17-15-21-37(39)38-22-16-18-24-40(38)46)36-26-28-42(34(6)32-36)49-45(8,12-4)30-20-14-10-2/h15-18,21-28,31-32H,9-14,19-20,29-30H2,1-8H3.

What are the key properties of [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate?

[2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate has a molecular weight of 658.97 g/mol, XLogP of 12.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[9-[3-methyl-4-(3-methyloctan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-ethyl-2-methylheptanoate is sourced from PubChem (CID 89359515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).