2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid

C37H36N2O11 — CID 19033440

IUPAC2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid
SMILESCCCCCCCCOc1cc(N)c(-c2ccc(C(=O)Oc3ccc(-c4cc(C(=O)O)cc(C(=O)OC)c4C(=O)O)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C37H36N2O11/c1-3-4-5-6-7-8-17-49-32-21-30(38)27(20-31(32)39(46)47)22-9-11-24(12-10-22)36(44)50-26-15-13-23(14-16-26)28-18-25(34(40)41)19-29(37(45)48-2)33(28)35(42)43/h9-16,18-21H,3-8,17,38H2,1-2H3,(H,40,41)(H,42,43)
InChIKeySODFHJWLKCYLEC-UHFFFAOYSA-N
MW684.70 g/mol
LogP7.65
Rot. Bonds16

About 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid

2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid (PubChem CID 19033440) has the molecular formula C37H36N2O11 and a molecular weight of 684.70 g/mol. Its IUPAC name is 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid.

Molecular Properties

Compound Name2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid
PubChem CID19033440
Molecular FormulaC37H36N2O11
Molecular Weight684.70 g/mol
Exact Mass684.23
IUPAC Name2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid
SMILESCCCCCCCCOc1cc(N)c(-c2ccc(C(=O)Oc3ccc(-c4cc(C(=O)O)cc(C(=O)OC)c4C(=O)O)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C37H36N2O11/c1-3-4-5-6-7-8-17-49-32-21-30(38)27(20-31(32)39(46)47)22-9-11-24(12-10-22)36(44)50-26-15-13-23(14-16-26)28-18-25(34(40)41)19-29(37(45)48-2)33(28)35(42)43/h9-16,18-21H,3-8,17,38H2,1-2H3,(H,40,41)(H,42,43)
InChIKeySODFHJWLKCYLEC-UHFFFAOYSA-N
XLogP7.65
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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-[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
methyl 4-nitro-3-octoxybenzoate
CID 18462171
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-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid
CID 19033443
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
2-[[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenyl]methoxycarbonyl]terephthalic acid;9-phenoxynonyl prop-2-enoate
CID 19033497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid?
The IUPAC name of 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid (CID 19033440) is 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid.
What is the SMILES notation for 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid?
The canonical SMILES for 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid is CCCCCCCCOc1cc(N)c(-c2ccc(C(=O)Oc3ccc(-c4cc(C(=O)O)cc(C(=O)OC)c4C(=O)O)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid?
The InChIKey is SODFHJWLKCYLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O11/c1-3-4-5-6-7-8-17-49-32-21-30(38)27(20-31(32)39(46)47)22-9-11-24(12-10-22)36(44)50-26-15-13-23(14-16-26)28-18-25(34(40)41)19-29(37(45)48-2)33(28)35(42)43/h9-16,18-21H,3-8,17,38H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid?
2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid has a molecular weight of 684.70 g/mol, XLogP of 7.65, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenyl]-6-methoxycarbonylterephthalic acid is sourced from PubChem (CID 19033440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).