2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid

C30H28N2O5 — CID 59936014

IUPAC2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(COO)c(Nc2ccc(Cc3ccc(NC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C30H28N2O5/c1-19-4-14-26(30(34)35)27(15-19)29(33)32-25-12-7-22(8-13-25)17-21-5-10-24(11-6-21)31-28-16-20(2)3-9-23(28)18-37-36/h3-16,31,36H,17-18H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyJNACGFROJKJGHT-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.58
Rot. Bonds9

About 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid

2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid (PubChem CID 59936014) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
PubChem CID59936014
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(COO)c(Nc2ccc(Cc3ccc(NC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C30H28N2O5/c1-19-4-14-26(30(34)35)27(15-19)29(33)32-25-12-7-22(8-13-25)17-21-5-10-24(11-6-21)31-28-16-20(2)3-9-23(28)18-37-36/h3-16,31,36H,17-18H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyJNACGFROJKJGHT-UHFFFAOYSA-N
XLogP6.58
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
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
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
CID 59936103
2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid (CID 59936014) is 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid is Cc1ccc(COO)c(Nc2ccc(Cc3ccc(NC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1.
What is the InChIKey of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is JNACGFROJKJGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19-4-14-26(30(34)35)27(15-19)29(33)32-25-12-7-22(8-13-25)17-21-5-10-24(11-6-21)31-28-16-20(2)3-9-23(28)18-37-36/h3-16,31,36H,17-18H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 496.56 g/mol, XLogP of 6.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 59936014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).