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

C30H27N3O8 — CID 59935884

IUPAC2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Cc3ccc(NOCc4cc([N+](=O)[O-])ccc4COO)cc3)cc2)c1
InChIInChI=1S/C30H27N3O8/c1-19-2-13-27(30(35)36)28(14-19)29(34)31-24-8-3-20(4-9-24)15-21-5-10-25(11-6-21)32-40-17-23-16-26(33(37)38)12-7-22(23)18-41-39/h2-14,16,32,39H,15,17-18H2,1H3,(H,31,34)(H,35,36)
InChIKeyAGGNSPYCIMXLRL-UHFFFAOYSA-N
MW557.56 g/mol
LogP5.98
Rot. Bonds12

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

2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid (PubChem CID 59935884) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
PubChem CID59935884
Molecular FormulaC30H27N3O8
Molecular Weight557.56 g/mol
Exact Mass557.18
IUPAC Name2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Cc3ccc(NOCc4cc([N+](=O)[O-])ccc4COO)cc3)cc2)c1
InChIInChI=1S/C30H27N3O8/c1-19-2-13-27(30(35)36)28(14-19)29(34)31-24-8-3-20(4-9-24)15-21-5-10-25(11-6-21)32-40-17-23-16-26(33(37)38)12-7-22(23)18-41-39/h2-14,16,32,39H,15,17-18H2,1H3,(H,31,34)(H,35,36)
InChIKeyAGGNSPYCIMXLRL-UHFFFAOYSA-N
XLogP5.98
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
CID 59936103
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
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-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
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-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid (CID 59935884) is 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C(=O)Nc2ccc(Cc3ccc(NOCc4cc([N+](=O)[O-])ccc4COO)cc3)cc2)c1.
What is the InChIKey of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is AGGNSPYCIMXLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-19-2-13-27(30(35)36)28(14-19)29(34)31-24-8-3-20(4-9-24)15-21-5-10-25(11-6-21)32-40-17-23-16-26(33(37)38)12-7-22(23)18-41-39/h2-14,16,32,39H,15,17-18H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid?
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 557.56 g/mol, XLogP of 5.98, 12 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)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 59935884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).