3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol

C41H36O4 — CID 171457350

About 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol

3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol (PubChem CID 171457350) has the molecular formula C41H36O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol
• PubChem CID: 171457350
• Molecular Formula: C41H36O4
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.26
• IUPAC Name: 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol
• SMILES: OCCCOc1ccc(C2(c3ccc(OCCCO)cc3)c3ccccc3-c3ccc(-c4ccc5ccccc5c4)cc32)cc1
• InChI: InChI=1S/C41H36O4/c42-23-5-25-44-35-18-14-33(15-19-35)41(34-16-20-36(21-17-34)45-26-6-24-43)39-10-4-3-9-37(39)38-22-13-32(28-40(38)41)31-12-11-29-7-1-2-8-30(29)27-31/h1-4,7-22,27-28,42-43H,5-6,23-26H2
• InChIKey: CUMULMRECKQRRZ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol?

The IUPAC name of 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol (CID 171457350) is 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol.

What is the SMILES notation for 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol?

The canonical SMILES for 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol is OCCCOc1ccc(C2(c3ccc(OCCCO)cc3)c3ccccc3-c3ccc(-c4ccc5ccccc5c4)cc32)cc1.

What is the InChIKey of 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol?

The InChIKey is CUMULMRECKQRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O4/c42-23-5-25-44-35-18-14-33(15-19-35)41(34-16-20-36(21-17-34)45-26-6-24-43)39-10-4-3-9-37(39)38-22-13-32(28-40(38)41)31-12-11-29-7-1-2-8-30(29)27-31/h1-4,7-22,27-28,42-43H,5-6,23-26H2.

What are the key properties of 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol?

3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol has a molecular weight of 592.74 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9-[4-(3-hydroxypropoxy)phenyl]-2-naphthalen-2-ylfluoren-9-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 171457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).