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

C28H19NO12 — CID 20733337

IUPAC2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
SMILESO=C(O)c1cc(O)ccc1COOc1ccc(Oc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H19NO12/c30-18-3-1-16(24(14-18)27(33)34)15-38-41-22-10-8-20(9-11-22)39-19-4-6-21(7-5-19)40-28(35)25-13-17(29(36)37)2-12-23(25)26(31)32/h1-14,30H,15H2,(H,31,32)(H,33,34)
InChIKeyVCWZWCVTYDAVNO-UHFFFAOYSA-N
MW561.46 g/mol
LogP5.22
Rot. Bonds11

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

2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid (PubChem CID 20733337) has the molecular formula C28H19NO12 and a molecular weight of 561.46 g/mol. Its IUPAC name is 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
PubChem CID20733337
Molecular FormulaC28H19NO12
Molecular Weight561.46 g/mol
Exact Mass561.09
IUPAC Name2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
SMILESO=C(O)c1cc(O)ccc1COOc1ccc(Oc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H19NO12/c30-18-3-1-16(24(14-18)27(33)34)15-38-41-22-10-8-20(9-11-22)39-19-4-6-21(7-5-19)40-28(35)25-13-17(29(36)37)2-12-23(25)26(31)32/h1-14,30H,15H2,(H,31,32)(H,33,34)
InChIKeyVCWZWCVTYDAVNO-UHFFFAOYSA-N
XLogP5.22
TPSA191.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733379
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733338
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504
2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935786
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?
The IUPAC name of 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid (CID 20733337) is 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?
The canonical SMILES for 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid is O=C(O)c1cc(O)ccc1COOc1ccc(Oc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?
The InChIKey is VCWZWCVTYDAVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO12/c30-18-3-1-16(24(14-18)27(33)34)15-38-41-22-10-8-20(9-11-22)39-19-4-6-21(7-5-19)40-28(35)25-13-17(29(36)37)2-12-23(25)26(31)32/h1-14,30H,15H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?
2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid has a molecular weight of 561.46 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid is sourced from PubChem (CID 20733337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).