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

C63H72N2O17 — CID 54141381

IUPAC2-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
SMILESC=CC(=O)OCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1
InChIInChI=1S/C63H72N2O17/c1-5-8-9-16-21-44(4)79-57-42-55(64)54(41-56(57)65(72)73)63(71)82-49-25-22-45(23-26-49)43-78-61(69)53-40-46(60(68)80-50-31-27-47(28-32-50)74-36-17-12-10-14-19-38-76-58(66)6-2)24-35-52(53)62(70)81-51-33-29-48(30-34-51)75-37-18-13-11-15-20-39-77-59(67)7-3/h6-7,22-35,40-42,44H,2-3,5,8-21,36-39,43,64H2,1,4H3/t44-/m0/s1
InChIKeyOBIROQNHFOVGAG-SJARJILFSA-N
MW1129.27 g/mol
LogP13.05
Rot. Bonds37

About 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

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 (PubChem CID 54141381) has the molecular formula C63H72N2O17 and a molecular weight of 1129.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID54141381
Molecular FormulaC63H72N2O17
Molecular Weight1129.27 g/mol
Exact Mass1128.48
IUPAC Name2-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
SMILESC=CC(=O)OCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1
InChIInChI=1S/C63H72N2O17/c1-5-8-9-16-21-44(4)79-57-42-55(64)54(41-56(57)65(72)73)63(71)82-49-25-22-45(23-26-49)43-78-61(69)53-40-46(60(68)80-50-31-27-47(28-32-50)74-36-17-12-10-14-19-38-76-58(66)6-2)24-35-52(53)62(70)81-51-33-29-48(30-34-51)75-37-18-13-11-15-20-39-77-59(67)7-3/h6-7,22-35,40-42,44H,2-3,5,8-21,36-39,43,64H2,1,4H3/t44-/m0/s1
InChIKeyOBIROQNHFOVGAG-SJARJILFSA-N
XLogP13.05
TPSA254.65 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.27
LogP ≤ 513.05
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-[[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 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-[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-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
CID 19033497
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
2-[11-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyundecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
CID 19033473
2-[10-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxydecoxycarbonyl]terephthalic acid;11-phenoxyundecyl prop-2-enoate
CID 19033494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc4N)cc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is OBIROQNHFOVGAG-SJARJILFSA-N. The full InChI is InChI=1S/C63H72N2O17/c1-5-8-9-16-21-44(4)79-57-42-55(64)54(41-56(57)65(72)73)63(71)82-49-25-22-45(23-26-49)43-78-61(69)53-40-46(60(68)80-50-31-27-47(28-32-50)74-36-17-12-10-14-19-38-76-58(66)6-2)24-35-52(53)62(70)81-51-33-29-48(30-34-51)75-37-18-13-11-15-20-39-77-59(67)7-3/h6-7,22-35,40-42,44H,2-3,5,8-21,36-39,43,64H2,1,4H3/t44-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1129.27 g/mol, XLogP of 13.05, 37 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54141381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).