(4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate

C43H43NO9 — CID 59147884

About (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate

(4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate (PubChem CID 59147884) has the molecular formula C43H43NO9 and a molecular weight of 717.82 g/mol. Its IUPAC name is (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate.

Molecular Properties

• Compound Name: (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate
• PubChem CID: 59147884
• Molecular Formula: C43H43NO9
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.29
• IUPAC Name: (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate
• SMILES: [C-]#[N+]c1ccc(OC(=O)c2cccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)c2)cc1
• InChI: InChI=1S/C43H43NO9/c1-3-40(45)50-30-13-11-9-7-5-4-6-8-10-12-29-49-36-23-17-32(18-24-36)41(46)51-37-25-19-33(20-26-37)42(47)53-39-16-14-15-34(31-39)43(48)52-38-27-21-35(44-2)22-28-38/h3,14-28,31H,1,4-13,29-30H2
• InChIKey: TWTQMCFWJJBQNQ-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 118.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate?

The IUPAC name of (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate (CID 59147884) is (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate.

What is the SMILES notation for (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate?

The canonical SMILES for (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate is [C-]#[N+]c1ccc(OC(=O)c2cccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)c2)cc1.

What is the InChIKey of (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate?

The InChIKey is TWTQMCFWJJBQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO9/c1-3-40(45)50-30-13-11-9-7-5-4-6-8-10-12-29-49-36-23-17-32(18-24-36)41(46)51-37-25-19-33(20-26-37)42(47)53-39-16-14-15-34(31-39)43(48)52-38-27-21-35(44-2)22-28-38/h3,14-28,31H,1,4-13,29-30H2.

What are the key properties of (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate?

(4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate has a molecular weight of 717.82 g/mol, XLogP of 9.90, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate is sourced from PubChem (CID 59147884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).