[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate

C85H84O13 — CID 140904822

About [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate

[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate (PubChem CID 140904822) has the molecular formula C85H84O13 and a molecular weight of 1313.59 g/mol. Its IUPAC name is [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate.

Molecular Properties

• Compound Name: [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate
• PubChem CID: 140904822
• Molecular Formula: C85H84O13
• Molecular Weight: 1313.59 g/mol
• Exact Mass: 1312.59
• IUPAC Name: [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate
• SMILES: CCC1(COCCCCCCCc2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)Oc5ccc6ccccc6c5-c5c(OC(=O)c6ccc(-c7ccc(OC(=O)c8ccc(OCCCCCCOCC9(CC)COC9)cc8)cc7)cc6)ccc6ccccc56)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C85H84O13/c1-3-84(56-92-57-84)54-90-51-15-7-5-6-10-18-60-23-25-67(26-24-60)80(86)95-72-45-35-63(36-46-72)61-27-31-68(32-28-61)82(88)97-76-49-41-65-19-11-13-21-74(65)78(76)79-75-22-14-12-20-66(75)42-50-77(79)98-83(89)69-33-29-62(30-34-69)64-37-47-73(48-38-64)96-81(87)70-39-43-71(44-40-70)94-53-17-9-8-16-52-91-55-85(4-2)58-93-59-85/h11-14,19-50H,3-10,15-18,51-59H2,1-2H3
• InChIKey: UNZHNWZHTTWDAH-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.59
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate?

The IUPAC name of [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate (CID 140904822) is [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate.

What is the SMILES notation for [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate?

The canonical SMILES for [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate is CCC1(COCCCCCCCc2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)Oc5ccc6ccccc6c5-c5c(OC(=O)c6ccc(-c7ccc(OC(=O)c8ccc(OCCCCCCOCC9(CC)COC9)cc8)cc7)cc6)ccc6ccccc56)cc4)cc3)cc2)COC1.

What is the InChIKey of [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate?

The InChIKey is UNZHNWZHTTWDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H84O13/c1-3-84(56-92-57-84)54-90-51-15-7-5-6-10-18-60-23-25-67(26-24-60)80(86)95-72-45-35-63(36-46-72)61-27-31-68(32-28-61)82(88)97-76-49-41-65-19-11-13-21-74(65)78(76)79-75-22-14-12-20-66(75)42-50-77(79)98-83(89)69-33-29-62(30-34-69)64-37-47-73(48-38-64)96-81(87)70-39-43-71(44-40-70)94-53-17-9-8-16-52-91-55-85(4-2)58-93-59-85/h11-14,19-50H,3-10,15-18,51-59H2,1-2H3.

What are the key properties of [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate?

[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate has a molecular weight of 1313.59 g/mol, XLogP of 19.19, 33 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate is sourced from PubChem (CID 140904822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).