2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate

C61H82N2O14 — CID 19033473

About 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate

2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate (PubChem CID 19033473) has the molecular formula C61H82N2O14 and a molecular weight of 1067.33 g/mol. Its IUPAC name is 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
• PubChem CID: 19033473
• Molecular Formula: C61H82N2O14
• Molecular Weight: 1067.33 g/mol
• Exact Mass: 1066.58
• IUPAC Name: 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(-c2ccc(C(=O)OCCCCCCCCCCCOC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H52N2O11.C20H30O3/c1-2-3-4-5-11-14-23-52-37-28-35(42)33(27-36(37)43(50)51)29-17-19-30(20-18-29)40(48)53-24-15-12-9-7-6-8-10-13-16-25-54-41(49)34-26-31(38(44)45)21-22-32(34)39(46)47;1-2-20(21)23-18-14-9-7-5-3-4-6-8-13-17-22-19-15-11-10-12-16-19/h17-22,26-28H,2-16,23-25,42H2,1H3,(H,44,45)(H,46,47);2,10-12,15-16H,1,3-9,13-14,17-18H2
• InChIKey: AQKPLDFEERRASX-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 241.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.33
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

The IUPAC name of 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate (CID 19033473) is 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate.

What is the SMILES notation for 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

The canonical SMILES for 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(-c2ccc(C(=O)OCCCCCCCCCCCOC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

The InChIKey is AQKPLDFEERRASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O11.C20H30O3/c1-2-3-4-5-11-14-23-52-37-28-35(42)33(27-36(37)43(50)51)29-17-19-30(20-18-29)40(48)53-24-15-12-9-7-6-8-10-13-16-25-54-41(49)34-26-31(38(44)45)21-22-32(34)39(46)47;1-2-20(21)23-18-14-9-7-5-3-4-6-8-13-17-22-19-15-11-10-12-16-19/h17-22,26-28H,2-16,23-25,42H2,1H3,(H,44,45)(H,46,47);2,10-12,15-16H,1,3-9,13-14,17-18H2.

What are the key properties of 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate has a molecular weight of 1067.33 g/mol, XLogP of 14.81, 40 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate is sourced from PubChem (CID 19033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).