2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate

C49H58N2O14 — CID 19033497

IUPAC2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(C(=O)Oc2ccc(COC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C31H32N2O11.C18H26O3/c1-2-3-4-5-6-7-14-42-27-17-25(32)24(16-26(27)33(40)41)31(39)44-21-11-8-19(9-12-21)18-43-30(38)23-15-20(28(34)35)10-13-22(23)29(36)37;1-2-18(19)21-16-12-7-5-3-4-6-11-15-20-17-13-9-8-10-14-17/h8-13,15-17H,2-7,14,18,32H2,1H3,(H,34,35)(H,36,37);2,8-10,13-14H,1,3-7,11-12,15-16H2
InChIKeyGJXOHTXLGPIOJN-UHFFFAOYSA-N
MW899.00 g/mol
LogP10.41
Rot. Bonds28

About 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate

2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate (PubChem CID 19033497) has the molecular formula C49H58N2O14 and a molecular weight of 899.00 g/mol. Its IUPAC name is 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
PubChem CID19033497
Molecular FormulaC49H58N2O14
Molecular Weight899.00 g/mol
Exact Mass898.39
IUPAC Name2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(C(=O)Oc2ccc(COC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C31H32N2O11.C18H26O3/c1-2-3-4-5-6-7-14-42-27-17-25(32)24(16-26(27)33(40)41)31(39)44-21-11-8-19(9-12-21)18-43-30(38)23-15-20(28(34)35)10-13-22(23)29(36)37;1-2-18(19)21-16-12-7-5-3-4-6-11-15-20-17-13-9-8-10-14-17/h8-13,15-17H,2-7,14,18,32H2,1H3,(H,34,35)(H,36,37);2,8-10,13-14H,1,3-7,11-12,15-16H2
InChIKeyGJXOHTXLGPIOJN-UHFFFAOYSA-N
XLogP10.41
TPSA241.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.00
LogP ≤ 510.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
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
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[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
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate?
The IUPAC name of 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate (CID 19033497) is 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate.
What is the SMILES notation for 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate?
The canonical SMILES for 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate is C=CC(=O)OCCCCCCCCCOc1ccccc1.CCCCCCCCOc1cc(N)c(C(=O)Oc2ccc(COC(=O)c3cc(C(=O)O)ccc3C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate?
The InChIKey is GJXOHTXLGPIOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O11.C18H26O3/c1-2-3-4-5-6-7-14-42-27-17-25(32)24(16-26(27)33(40)41)31(39)44-21-11-8-19(9-12-21)18-43-30(38)23-15-20(28(34)35)10-13-22(23)29(36)37;1-2-18(19)21-16-12-7-5-3-4-6-11-15-20-17-13-9-8-10-14-17/h8-13,15-17H,2-7,14,18,32H2,1H3,(H,34,35)(H,36,37);2,8-10,13-14H,1,3-7,11-12,15-16H2.
What are the key properties of 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate?
2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate has a molecular weight of 899.00 g/mol, XLogP of 10.41, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate is sourced from PubChem (CID 19033497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).