8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate

C76H73NO13 — CID 168916957

About 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate

8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate (PubChem CID 168916957) has the molecular formula C76H73NO13 and a molecular weight of 1208.41 g/mol. Its IUPAC name is 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate.

Molecular Properties

• Compound Name: 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
• PubChem CID: 168916957
• Molecular Formula: C76H73NO13
• Molecular Weight: 1208.41 g/mol
• Exact Mass: 1207.51
• IUPAC Name: 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C#Cc5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c(C(=O)OCCCCCCCCOc4ccc(-c5ccc(C#N)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C76H73NO13/c1-3-72(78)86-52-16-11-9-14-50-83-66-41-29-59(30-42-66)21-19-57-23-35-64(36-24-57)74(80)89-69-47-48-71(70(55-69)76(82)88-54-18-8-6-5-7-13-49-85-68-45-39-63(40-46-68)62-33-27-61(56-77)28-34-62)90-75(81)65-37-25-58(26-38-65)20-22-60-31-43-67(44-32-60)84-51-15-10-12-17-53-87-73(79)4-2/h3-4,23-48,55H,1-2,5-18,49-54H2
• InChIKey: RQMAZRMYMRTDEP-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 182.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.41
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate?

The IUPAC name of 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate (CID 168916957) is 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate.

What is the SMILES notation for 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate?

The canonical SMILES for 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C#Cc5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)c(C(=O)OCCCCCCCCOc4ccc(-c5ccc(C#N)cc5)cc4)c3)cc2)cc1.

What is the InChIKey of 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate?

The InChIKey is RQMAZRMYMRTDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H73NO13/c1-3-72(78)86-52-16-11-9-14-50-83-66-41-29-59(30-42-66)21-19-57-23-35-64(36-24-57)74(80)89-69-47-48-71(70(55-69)76(82)88-54-18-8-6-5-7-13-49-85-68-45-39-63(40-46-68)62-33-27-61(56-77)28-34-62)90-75(81)65-37-25-58(26-38-65)20-22-60-31-43-67(44-32-60)84-51-15-10-12-17-53-87-73(79)4-2/h3-4,23-48,55H,1-2,5-18,49-54H2.

What are the key properties of 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate?

8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate has a molecular weight of 1208.41 g/mol, XLogP of 15.38, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate is sourced from PubChem (CID 168916957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).