2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid

C29H21NO11 — CID 20733338

IUPAC2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
SMILESO=C(O)c1ccc(O)cc1COOc1ccc(Cc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H21NO11/c31-21-6-12-24(27(32)33)19(14-21)16-39-41-23-9-3-18(4-10-23)13-17-1-7-22(8-2-17)40-29(36)26-15-20(30(37)38)5-11-25(26)28(34)35/h1-12,14-15,31H,13,16H2,(H,32,33)(H,34,35)
InChIKeySSZHSVZVAJCYLM-UHFFFAOYSA-N
MW559.48 g/mol
LogP5.02
Rot. Bonds11

About 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid

2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid (PubChem CID 20733338) has the molecular formula C29H21NO11 and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
PubChem CID20733338
Molecular FormulaC29H21NO11
Molecular Weight559.48 g/mol
Exact Mass559.11
IUPAC Name2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
SMILESO=C(O)c1ccc(O)cc1COOc1ccc(Cc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H21NO11/c31-21-6-12-24(27(32)33)19(14-21)16-39-41-23-9-3-18(4-10-23)13-17-1-7-22(8-2-17)40-29(36)26-15-20(30(37)38)5-11-25(26)28(34)35/h1-12,14-15,31H,13,16H2,(H,32,33)(H,34,35)
InChIKeySSZHSVZVAJCYLM-UHFFFAOYSA-N
XLogP5.02
TPSA182.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid?
The IUPAC name of 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid (CID 20733338) is 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid?
The canonical SMILES for 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid is O=C(O)c1ccc(O)cc1COOc1ccc(Cc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid?
The InChIKey is SSZHSVZVAJCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO11/c31-21-6-12-24(27(32)33)19(14-21)16-39-41-23-9-3-18(4-10-23)13-17-1-7-22(8-2-17)40-29(36)26-15-20(30(37)38)5-11-25(26)28(34)35/h1-12,14-15,31H,13,16H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid?
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid has a molecular weight of 559.48 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid is sourced from PubChem (CID 20733338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).