2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid

C33H33N3O8 — CID 59936103

IUPAC2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
SMILESCCc1cc(Cc2ccc(NC(=O)c3cc(C)ccc3C(=O)O)c(C)c2)ccc1NOCc1cc([N+](=O)[O-])ccc1COO
InChIInChI=1S/C33H33N3O8/c1-4-24-16-23(7-12-31(24)35-43-18-26-17-27(36(40)41)9-8-25(26)19-44-42)15-22-6-11-30(21(3)14-22)34-32(37)29-13-20(2)5-10-28(29)33(38)39/h5-14,16-17,35,42H,4,15,18-19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyDBLNAIVWUZRADB-UHFFFAOYSA-N
MW599.64 g/mol
LogP6.85
Rot. Bonds13

About 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid

2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid (PubChem CID 59936103) has the molecular formula C33H33N3O8 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
PubChem CID59936103
Molecular FormulaC33H33N3O8
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
SMILESCCc1cc(Cc2ccc(NC(=O)c3cc(C)ccc3C(=O)O)c(C)c2)ccc1NOCc1cc([N+](=O)[O-])ccc1COO
InChIInChI=1S/C33H33N3O8/c1-4-24-16-23(7-12-31(24)35-43-18-26-17-27(36(40)41)9-8-25(26)19-44-42)15-22-6-11-30(21(3)14-22)34-32(37)29-13-20(2)5-10-28(29)33(38)39/h5-14,16-17,35,42H,4,15,18-19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyDBLNAIVWUZRADB-UHFFFAOYSA-N
XLogP6.85
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.85
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'}

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Related Compounds

2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
N-(2-ethyl-4-nitrophenyl)-2-methoxy-5-methylbenzamide
CID 167080640
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid
CID 20733361
2-bromo-5-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 81110110
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 20733287
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid (CID 59936103) is 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid is CCc1cc(Cc2ccc(NC(=O)c3cc(C)ccc3C(=O)O)c(C)c2)ccc1NOCc1cc([N+](=O)[O-])ccc1COO.
What is the InChIKey of 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is DBLNAIVWUZRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O8/c1-4-24-16-23(7-12-31(24)35-43-18-26-17-27(36(40)41)9-8-25(26)19-44-42)15-22-6-11-30(21(3)14-22)34-32(37)29-13-20(2)5-10-28(29)33(38)39/h5-14,16-17,35,42H,4,15,18-19H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid?
2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 599.64 g/mol, XLogP of 6.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 59936103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).