[1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate

C57H46O11 — CID 88894162

About [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate

[1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 88894162) has the molecular formula C57H46O11 and a molecular weight of 906.98 g/mol. Its IUPAC name is [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
• PubChem CID: 88894162
• Molecular Formula: C57H46O11
• Molecular Weight: 906.98 g/mol
• Exact Mass: 906.30
• IUPAC Name: [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
• SMILES: CCCC(OCC1(C)CO1)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc5ccccc5c4-c4c(OC(=O)c5ccc(C)cc5)ccc5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C57H46O11/c1-4-9-50(62-34-57(3)35-63-57)64-43-26-18-40(19-27-43)53(58)65-44-28-20-41(21-29-44)54(59)66-45-30-22-42(23-31-45)56(61)68-49-33-25-38-11-6-8-13-47(38)52(49)51-46-12-7-5-10-37(46)24-32-48(51)67-55(60)39-16-14-36(2)15-17-39/h5-8,10-33,50H,4,9,34-35H2,1-3H3
• InChIKey: YHZJCOJOTAWRKP-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 136.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.98
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

The IUPAC name of [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate (CID 88894162) is [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate.

What is the SMILES notation for [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

The canonical SMILES for [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate is CCCC(OCC1(C)CO1)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc5ccccc5c4-c4c(OC(=O)c5ccc(C)cc5)ccc5ccccc45)cc3)cc2)cc1.

What is the InChIKey of [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

The InChIKey is YHZJCOJOTAWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46O11/c1-4-9-50(62-34-57(3)35-63-57)64-43-26-18-40(19-27-43)53(58)65-44-28-20-41(21-29-44)54(59)66-45-30-22-42(23-31-45)56(61)68-49-33-25-38-11-6-8-13-47(38)52(49)51-46-12-7-5-10-37(46)24-32-48(51)67-55(60)39-16-14-36(2)15-17-39/h5-8,10-33,50H,4,9,34-35H2,1-3H3.

What are the key properties of [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate?

[1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 906.98 g/mol, XLogP of 12.16, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 88894162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).