2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid

C27H20O9 — CID 59935786

IUPAC2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1C(=O)Oc1ccc(-c2ccc(Oc3ccc(O)cc3COO)cc2)cc1
InChIInChI=1S/C27H20O9/c28-19-6-12-25(18(13-19)15-34-33)35-21-7-1-16(2-8-21)17-3-9-22(10-4-17)36-27(32)23-11-5-20(29)14-24(23)26(30)31/h1-14,28-29,33H,15H2,(H,30,31)
InChIKeyNYDHOUDFKNZGEK-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.46
Rot. Bonds8

About 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid

2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid (PubChem CID 59935786) has the molecular formula C27H20O9 and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
PubChem CID59935786
Molecular FormulaC27H20O9
Molecular Weight488.45 g/mol
Exact Mass488.11
IUPAC Name2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1C(=O)Oc1ccc(-c2ccc(Oc3ccc(O)cc3COO)cc2)cc1
InChIInChI=1S/C27H20O9/c28-19-6-12-25(18(13-19)15-34-33)35-21-7-1-16(2-8-21)17-3-9-22(10-4-17)36-27(32)23-11-5-20(29)14-24(23)26(30)31/h1-14,28-29,33H,15H2,(H,30,31)
InChIKeyNYDHOUDFKNZGEK-UHFFFAOYSA-N
XLogP5.46
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

formaldehyde;2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 159684271
2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
CID 59936047
formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
CID 161421951
5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
CID 91511987
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
CID 59935848
5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
CID 59936039
2-hydroperoxy-5-hydroxybenzoic acid
CID 19099205
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
CID 163623583

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid?
The IUPAC name of 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid (CID 59935786) is 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid?
The canonical SMILES for 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1C(=O)Oc1ccc(-c2ccc(Oc3ccc(O)cc3COO)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid?
The InChIKey is NYDHOUDFKNZGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O9/c28-19-6-12-25(18(13-19)15-34-33)35-21-7-1-16(2-8-21)17-3-9-22(10-4-17)36-27(32)23-11-5-20(29)14-24(23)26(30)31/h1-14,28-29,33H,15H2,(H,30,31).
What are the key properties of 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid?
2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid has a molecular weight of 488.45 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid is sourced from PubChem (CID 59935786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).