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

C61H68N2O17 — CID 54518716

IUPAC2-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
SMILESC=CC(=O)OCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCOC(=O)c3ccc(-c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1
InChIInChI=1S/C61H68N2O17/c1-5-8-9-12-18-42(4)78-55-41-53(62)51(40-54(55)63(70)71)43-19-21-44(22-20-43)58(66)76-37-17-38-77-60(68)52-39-45(59(67)79-48-28-24-46(25-29-48)72-33-13-10-15-35-74-56(64)6-2)23-32-50(52)61(69)80-49-30-26-47(27-31-49)73-34-14-11-16-36-75-57(65)7-3/h6-7,19-32,39-42H,2-3,5,8-18,33-38,62H2,1,4H3/t42-/m0/s1
InChIKeyYOFZFUMXYTYHOQ-WBCKFURZSA-N
MW1101.21 g/mol
LogP11.98
Rot. Bonds35

About 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

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 (PubChem CID 54518716) has the molecular formula C61H68N2O17 and a molecular weight of 1101.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID54518716
Molecular FormulaC61H68N2O17
Molecular Weight1101.21 g/mol
Exact Mass1100.45
IUPAC Name2-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
SMILESC=CC(=O)OCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCOC(=O)c3ccc(-c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1
InChIInChI=1S/C61H68N2O17/c1-5-8-9-12-18-42(4)78-55-41-53(62)51(40-54(55)63(70)71)43-19-21-44(22-20-43)58(66)76-37-17-38-77-60(68)52-39-45(59(67)79-48-28-24-46(25-29-48)72-33-13-10-15-35-74-56(64)6-2)23-32-50(52)61(69)80-49-30-26-47(27-31-49)73-34-14-11-16-36-75-57(65)7-3/h6-7,19-32,39-42H,2-3,5,8-18,33-38,62H2,1,4H3/t42-/m0/s1
InChIKeyYOFZFUMXYTYHOQ-WBCKFURZSA-N
XLogP11.98
TPSA254.65 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.21
LogP ≤ 511.98
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-[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 with MolForge

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Related Compounds

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
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
3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
CID 20566704
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCOC(=O)c3ccc(-c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is YOFZFUMXYTYHOQ-WBCKFURZSA-N. The full InChI is InChI=1S/C61H68N2O17/c1-5-8-9-12-18-42(4)78-55-41-53(62)51(40-54(55)63(70)71)43-19-21-44(22-20-43)58(66)76-37-17-38-77-60(68)52-39-45(59(67)79-48-28-24-46(25-29-48)72-33-13-10-15-35-74-56(64)6-2)23-32-50(52)61(69)80-49-30-26-47(27-31-49)73-34-14-11-16-36-75-57(65)7-3/h6-7,19-32,39-42H,2-3,5,8-18,33-38,62H2,1,4H3/t42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1101.21 g/mol, XLogP of 11.98, 35 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54518716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).