2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid

C28H24N2O7 — CID 59936194

IUPAC2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)cc1C(=O)Nc1ccc(Cc2ccc(Nc3cc(O)ccc3COO)cc2)cc1
InChIInChI=1S/C28H24N2O7/c31-22-11-12-24(28(34)35)25(14-22)27(33)30-21-8-3-18(4-9-21)13-17-1-6-20(7-2-17)29-26-15-23(32)10-5-19(26)16-37-36/h1-12,14-15,29,31-32,36H,13,16H2,(H,30,33)(H,34,35)
InChIKeyBXWWUMMVIZJLPH-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.37
Rot. Bonds9

About 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid

2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid (PubChem CID 59936194) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
PubChem CID59936194
Molecular FormulaC28H24N2O7
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Name2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)cc1C(=O)Nc1ccc(Cc2ccc(Nc3cc(O)ccc3COO)cc2)cc1
InChIInChI=1S/C28H24N2O7/c31-22-11-12-24(28(34)35)25(14-22)27(33)30-21-8-3-18(4-9-21)13-17-1-6-20(7-2-17)29-26-15-23(32)10-5-19(26)16-37-36/h1-12,14-15,29,31-32,36H,13,16H2,(H,30,33)(H,34,35)
InChIKeyBXWWUMMVIZJLPH-UHFFFAOYSA-N
XLogP5.37
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
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
2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 20733287
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685
4,5-dichloro-2-[(4-hydroxyphenyl)carbamoyl]benzoic acid
CID 871568
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538
N-[4-(bromomethyl)phenyl]-2,4-dihydroxybenzamide
CID 107726026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid (CID 59936194) is 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)cc1C(=O)Nc1ccc(Cc2ccc(Nc3cc(O)ccc3COO)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The InChIKey is BXWWUMMVIZJLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c31-22-11-12-24(28(34)35)25(14-22)27(33)30-21-8-3-18(4-9-21)13-17-1-6-20(7-2-17)29-26-15-23(32)10-5-19(26)16-37-36/h1-12,14-15,29,31-32,36H,13,16H2,(H,30,33)(H,34,35).
What are the key properties of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid?
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid has a molecular weight of 500.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 59936194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).