2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate

C60H80N2O14 — CID 19033494

About 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate

2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate (PubChem CID 19033494) has the molecular formula C60H80N2O14 and a molecular weight of 1053.30 g/mol. Its IUPAC name is 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
• PubChem CID: 19033494
• Molecular Formula: C60H80N2O14
• Molecular Weight: 1053.30 g/mol
• Exact Mass: 1052.56
• IUPAC Name: 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(-c2ccc(C(=O)OCCCCCCCCCCOC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C40H50N2O11.C20H30O3/c1-2-3-4-5-10-13-22-51-36-27-34(41)32(26-35(36)42(49)50)28-16-18-29(19-17-28)39(47)52-23-14-11-8-6-7-9-12-15-24-53-40(48)33-25-30(37(43)44)20-21-31(33)38(45)46;1-2-20(21)23-18-14-9-7-5-3-4-6-8-13-17-22-19-15-11-10-12-16-19/h16-21,25-27H,2-15,22-24,41H2,1H3,(H,43,44)(H,45,46);2,10-12,15-16H,1,3-9,13-14,17-18H2
• InChIKey: DSJPEJLHZXOSRU-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 241.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.30
LogP ≤ 5	14.42
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-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

The IUPAC name of 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate (CID 19033494) is 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate.

What is the SMILES notation for 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

The canonical SMILES for 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(-c2ccc(C(=O)OCCCCCCCCCCOC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

The InChIKey is DSJPEJLHZXOSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O11.C20H30O3/c1-2-3-4-5-10-13-22-51-36-27-34(41)32(26-35(36)42(49)50)28-16-18-29(19-17-28)39(47)52-23-14-11-8-6-7-9-12-15-24-53-40(48)33-25-30(37(43)44)20-21-31(33)38(45)46;1-2-20(21)23-18-14-9-7-5-3-4-6-8-13-17-22-19-15-11-10-12-16-19/h16-21,25-27H,2-15,22-24,41H2,1H3,(H,43,44)(H,45,46);2,10-12,15-16H,1,3-9,13-14,17-18H2.

What are the key properties of 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate?

2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate has a molecular weight of 1053.30 g/mol, XLogP of 14.42, 39 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate is sourced from PubChem (CID 19033494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).