[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate

C59H50O9 — CID 58453477

About [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate

[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 58453477) has the molecular formula C59H50O9 and a molecular weight of 903.04 g/mol. Its IUPAC name is [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
• PubChem CID: 58453477
• Molecular Formula: C59H50O9
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.35
• IUPAC Name: [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(OC(=O)c4ccc(-c5ccc(OCCCCOCC6CCC7OC7C6)cc5)cc4)cc3)ccc3ccccc23)cc1
• InChI: InChI=1S/C59H50O9/c1-38-12-15-44(16-13-38)58(61)67-52-32-25-42-8-2-4-10-49(42)55(52)56-50-11-5-3-9-43(50)26-33-53(56)68-59(62)46-23-29-48(30-24-46)65-57(60)45-19-17-40(18-20-45)41-21-27-47(28-22-41)64-35-7-6-34-63-37-39-14-31-51-54(36-39)66-51/h2-5,8-13,15-30,32-33,39,51,54H,6-7,14,31,34-37H2,1H3
• InChIKey: LXNRTFZVRCVVJK-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 109.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

The IUPAC name of [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate (CID 58453477) is [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate.

What is the SMILES notation for [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

The canonical SMILES for [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(OC(=O)c4ccc(-c5ccc(OCCCCOCC6CCC7OC7C6)cc5)cc4)cc3)ccc3ccccc23)cc1.

What is the InChIKey of [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

The InChIKey is LXNRTFZVRCVVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50O9/c1-38-12-15-44(16-13-38)58(61)67-52-32-25-42-8-2-4-10-49(42)55(52)56-50-11-5-3-9-43(50)26-33-53(56)68-59(62)46-23-29-48(30-24-46)65-57(60)45-19-17-40(18-20-45)41-21-27-47(28-22-41)64-35-7-6-34-63-37-39-14-31-51-54(36-39)66-51/h2-5,8-13,15-30,32-33,39,51,54H,6-7,14,31,34-37H2,1H3.

What are the key properties of [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 903.04 g/mol, XLogP of 13.04, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 58453477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).