2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate

C76H98N2O17 — CID 54435934

IUPAC2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCOC(=O)c3ccc(-c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1
InChIInChI=1S/C76H98N2O17/c1-5-8-9-26-33-57(4)93-70-56-68(77)66(55-69(70)78(85)86)58-34-36-59(37-35-58)73(81)91-52-31-24-25-32-53-92-75(83)67-54-60(74(82)94-63-43-39-61(40-44-63)87-48-27-20-16-12-10-14-18-22-29-50-89-71(79)6-2)38-47-65(67)76(84)95-64-45-41-62(42-46-64)88-49-28-21-17-13-11-15-19-23-30-51-90-72(80)7-3/h6-7,34-47,54-57H,2-3,5,8-33,48-53,77H2,1,4H3/t57-/m0/s1
InChIKeyWKSKMIAEVVTQCV-SMWREMLRSA-N
MW1311.62 g/mol
LogP17.83
Rot. Bonds50

About 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate

2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate (PubChem CID 54435934) has the molecular formula C76H98N2O17 and a molecular weight of 1311.62 g/mol. Its IUPAC name is 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate
PubChem CID54435934
Molecular FormulaC76H98N2O17
Molecular Weight1311.62 g/mol
Exact Mass1310.69
IUPAC Name2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCOC(=O)c3ccc(-c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1
InChIInChI=1S/C76H98N2O17/c1-5-8-9-26-33-57(4)93-70-56-68(77)66(55-69(70)78(85)86)58-34-36-59(37-35-58)73(81)91-52-31-24-25-32-53-92-75(83)67-54-60(74(82)94-63-43-39-61(40-44-63)87-48-27-20-16-12-10-14-18-22-29-50-89-71(79)6-2)38-47-65(67)76(84)95-64-45-41-62(42-46-64)88-49-28-21-17-13-11-15-19-23-30-51-90-72(80)7-3/h6-7,34-47,54-57H,2-3,5,8-33,48-53,77H2,1,4H3/t57-/m0/s1
InChIKeyWKSKMIAEVVTQCV-SMWREMLRSA-N
XLogP17.83
TPSA254.65 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.62
LogP ≤ 517.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate with MolForge

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Related Compounds

2-O-[3-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxypropyl] 1-O,4-O-bis[4-(5-prop-2-enoyloxypentoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54518716
2-O-[[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxybenzoyl]oxyphenyl]methyl] 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54141381
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
CID 19033494
2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
CID 19033473
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
CID 19033497
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778

Frequently Asked Questions

What is the IUPAC name of 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate (CID 54435934) is 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate is C=CC(=O)OCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCOC(=O)c3ccc(-c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1.
What is the InChIKey of 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate?
The InChIKey is WKSKMIAEVVTQCV-SMWREMLRSA-N. The full InChI is InChI=1S/C76H98N2O17/c1-5-8-9-26-33-57(4)93-70-56-68(77)66(55-69(70)78(85)86)58-34-36-59(37-35-58)73(81)91-52-31-24-25-32-53-92-75(83)67-54-60(74(82)94-63-43-39-61(40-44-63)87-48-27-20-16-12-10-14-18-22-29-50-89-71(79)6-2)38-47-65(67)76(84)95-64-45-41-62(42-46-64)88-49-28-21-17-13-11-15-19-23-30-51-90-72(80)7-3/h6-7,34-47,54-57H,2-3,5,8-33,48-53,77H2,1,4H3/t57-/m0/s1.
What are the key properties of 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate?
2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate has a molecular weight of 1311.62 g/mol, XLogP of 17.83, 50 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 54435934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).