2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid

C28H24N2O9 — CID 59936011

IUPAC2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1C(=O)Nc1ccc(Oc2ccc(NOCc3ccc(O)cc3COO)cc2)cc1
InChIInChI=1S/C28H24N2O9/c31-21-6-1-17(18(13-21)16-38-36)15-37-30-20-4-10-24(11-5-20)39-23-8-2-19(3-9-23)29-27(33)25-12-7-22(32)14-26(25)28(34)35/h1-14,30-32,36H,15-16H2,(H,29,33)(H,34,35)
InChIKeyYULNVVCOABTHFN-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.37
Rot. Bonds11

About 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid

2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid (PubChem CID 59936011) has the molecular formula C28H24N2O9 and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
PubChem CID59936011
Molecular FormulaC28H24N2O9
Molecular Weight532.51 g/mol
Exact Mass532.15
IUPAC Name2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1C(=O)Nc1ccc(Oc2ccc(NOCc3ccc(O)cc3COO)cc2)cc1
InChIInChI=1S/C28H24N2O9/c31-21-6-1-17(18(13-21)16-38-36)15-37-30-20-4-10-24(11-5-20)39-23-8-2-19(3-9-23)29-27(33)25-12-7-22(32)14-26(25)28(34)35/h1-14,30-32,36H,15-16H2,(H,29,33)(H,34,35)
InChIKeyYULNVVCOABTHFN-UHFFFAOYSA-N
XLogP5.37
TPSA166.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
CID 59936131
2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid (CID 59936011) is 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1C(=O)Nc1ccc(Oc2ccc(NOCc3ccc(O)cc3COO)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
The InChIKey is YULNVVCOABTHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O9/c31-21-6-1-17(18(13-21)16-38-36)15-37-30-20-4-10-24(11-5-20)39-23-8-2-19(3-9-23)29-27(33)25-12-7-22(32)14-26(25)28(34)35/h1-14,30-32,36H,15-16H2,(H,29,33)(H,34,35).
What are the key properties of 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid has a molecular weight of 532.51 g/mol, XLogP of 5.37, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 59936011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).