6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol

C50H50O4 — CID 169075760

About 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol

6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol (PubChem CID 169075760) has the molecular formula C50H50O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol.

Molecular Properties

• Compound Name: 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol
• PubChem CID: 169075760
• Molecular Formula: C50H50O4
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.37
• IUPAC Name: 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol
• SMILES: OCCCCCCOc1cc(-c2cccc(-c3ccc4ccccc4c3)c2)c(OCCCCCCO)cc1-c1cccc(-c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C50H50O4/c51-27-9-1-3-11-29-53-49-35-48(46-22-14-20-42(34-46)44-26-24-38-16-6-8-18-40(38)32-44)50(54-30-12-4-2-10-28-52)36-47(49)45-21-13-19-41(33-45)43-25-23-37-15-5-7-17-39(37)31-43/h5-8,13-26,31-36,51-52H,1-4,9-12,27-30H2
• InChIKey: QWVCUKHDZSQWTE-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	12.52
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 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol?

The IUPAC name of 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol (CID 169075760) is 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol.

What is the SMILES notation for 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol?

The canonical SMILES for 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol is OCCCCCCOc1cc(-c2cccc(-c3ccc4ccccc4c3)c2)c(OCCCCCCO)cc1-c1cccc(-c2ccc3ccccc3c2)c1.

What is the InChIKey of 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol?

The InChIKey is QWVCUKHDZSQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O4/c51-27-9-1-3-11-29-53-49-35-48(46-22-14-20-42(34-46)44-26-24-38-16-6-8-18-40(38)32-44)50(54-30-12-4-2-10-28-52)36-47(49)45-21-13-19-41(33-45)43-25-23-37-15-5-7-17-39(37)31-43/h5-8,13-26,31-36,51-52H,1-4,9-12,27-30H2.

What are the key properties of 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol?

6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol has a molecular weight of 714.95 g/mol, XLogP of 12.52, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-hydroxyhexoxy)-2,5-bis(3-naphthalen-2-ylphenyl)phenoxy]hexan-1-ol is sourced from PubChem (CID 169075760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).