[3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate

C58H68ClNO8 — CID 101476365

About [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate

[3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate (PubChem CID 101476365) has the molecular formula C58H68ClNO8 and a molecular weight of 942.63 g/mol. Its IUPAC name is [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate.

Molecular Properties

• Compound Name: [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate
• PubChem CID: 101476365
• Molecular Formula: C58H68ClNO8
• Molecular Weight: 942.63 g/mol
• Exact Mass: 941.46
• IUPAC Name: [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate
• SMILES: CCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCCCC)c(Cl)c5)cc4)c3C)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C58H68ClNO8/c1-4-6-8-10-12-14-16-18-20-41-66-56-39-33-48(43-52(56)60(63)64)27-25-46-30-36-50(37-31-46)58(62)68-54-23-21-22-53(44(54)3)67-57(61)49-34-28-45(29-35-49)24-26-47-32-38-55(51(59)42-47)65-40-19-17-15-13-11-9-7-5-2/h21-39,42-43H,4-20,40-41H2,1-3H3/b26-24+,27-25+
• InChIKey: GUMOKVSQWPNNOT-OWUYFMIJSA-N
• XLogP: 16.76
• TPSA: 114.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.63
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate?

The IUPAC name of [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate (CID 101476365) is [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate.

What is the SMILES notation for [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate?

The canonical SMILES for [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate is CCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCCCC)c(Cl)c5)cc4)c3C)cc2)cc1[N+](=O)[O-].

What is the InChIKey of [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate?

The InChIKey is GUMOKVSQWPNNOT-OWUYFMIJSA-N. The full InChI is InChI=1S/C58H68ClNO8/c1-4-6-8-10-12-14-16-18-20-41-66-56-39-33-48(43-52(56)60(63)64)27-25-46-30-36-50(37-31-46)58(62)68-54-23-21-22-53(44(54)3)67-57(61)49-34-28-45(29-35-49)24-26-47-32-38-55(51(59)42-47)65-40-19-17-15-13-11-9-7-5-2/h21-39,42-43H,4-20,40-41H2,1-3H3/b26-24+,27-25+.

What are the key properties of [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate?

[3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate has a molecular weight of 942.63 g/mol, XLogP of 16.76, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 101476365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).