1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate

C84H72N2O13 — CID 91038486

About 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate

1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate (PubChem CID 91038486) has the molecular formula C84H72N2O13 and a molecular weight of 1317.50 g/mol. Its IUPAC name is 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate.

Molecular Properties

• Compound Name: 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate
• PubChem CID: 91038486
• Molecular Formula: C84H72N2O13
• Molecular Weight: 1317.50 g/mol
• Exact Mass: 1316.50
• IUPAC Name: 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate
• SMILES: CCCCCCCc1ccc(C(=O)c2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1.CCc1ccc(OC(=O)c2ccc(C(=O)c3ccc(CC)cc3)cc2)cc1.[C-]#[N+]c1ccc(C(=O)Oc2ccc(OC(=O)CCC(=O)Oc3ccc(C(=O)c4ccc(C#N)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C32H20N2O7.C28H30O3.C24H22O3/c1-34-25-10-6-24(7-11-25)32(38)41-28-16-14-27(15-17-28)40-30(36)19-18-29(35)39-26-12-8-23(9-13-26)31(37)22-4-2-21(20-33)3-5-22;1-3-4-5-6-7-8-22-11-13-23(14-12-22)27(29)24-15-17-25(18-16-24)28(30)31-26-19-9-21(2)10-20-26;1-3-17-5-9-19(10-6-17)23(25)20-11-13-21(14-12-20)24(26)27-22-15-7-18(4-2)8-16-22/h2-17H,18-19H2;9-20H,3-8H2,1-2H3;5-16H,3-4H2,1-2H3
• InChIKey: LCHKTCSPOALSHA-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 210.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.50
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate?

The IUPAC name of 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate (CID 91038486) is 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate.

What is the SMILES notation for 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate?

The canonical SMILES for 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate is CCCCCCCc1ccc(C(=O)c2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1.CCc1ccc(OC(=O)c2ccc(C(=O)c3ccc(CC)cc3)cc2)cc1.[C-]#[N+]c1ccc(C(=O)Oc2ccc(OC(=O)CCC(=O)Oc3ccc(C(=O)c4ccc(C#N)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate?

The InChIKey is LCHKTCSPOALSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O7.C28H30O3.C24H22O3/c1-34-25-10-6-24(7-11-25)32(38)41-28-16-14-27(15-17-28)40-30(36)19-18-29(35)39-26-12-8-23(9-13-26)31(37)22-4-2-21(20-33)3-5-22;1-3-4-5-6-7-8-22-11-13-23(14-12-22)27(29)24-15-17-25(18-16-24)28(30)31-26-19-9-21(2)10-20-26;1-3-17-5-9-19(10-6-17)23(25)20-11-13-21(14-12-20)24(26)27-22-15-7-18(4-2)8-16-22/h2-17H,18-19H2;9-20H,3-8H2,1-2H3;5-16H,3-4H2,1-2H3.

What are the key properties of 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate?

1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate has a molecular weight of 1317.50 g/mol, XLogP of 18.07, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate is sourced from PubChem (CID 91038486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).