2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid

C30H32N2O10 — CID 54232591

About 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid

2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid (PubChem CID 54232591) has the molecular formula C30H32N2O10 and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid
• PubChem CID: 54232591
• Molecular Formula: C30H32N2O10
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid
• SMILES: CCc1cc(NC(=O)c2cc(-c3ccc(COO)c(CONC)c3)ccc2C(=O)O)cc(C(=O)OCCOC(C)=O)c1
• InChI: InChI=1S/C30H32N2O10/c1-4-19-11-23(30(37)40-10-9-39-18(2)33)14-25(12-19)32-28(34)27-15-21(7-8-26(27)29(35)36)20-5-6-22(17-42-38)24(13-20)16-41-31-3/h5-8,11-15,31,38H,4,9-10,16-17H2,1-3H3,(H,32,34)(H,35,36)
• InChIKey: QKIFILMUHWATSZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid?

The IUPAC name of 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid (CID 54232591) is 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid.

What is the SMILES notation for 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid?

The canonical SMILES for 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid is CCc1cc(NC(=O)c2cc(-c3ccc(COO)c(CONC)c3)ccc2C(=O)O)cc(C(=O)OCCOC(C)=O)c1.

What is the InChIKey of 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid?

The InChIKey is QKIFILMUHWATSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O10/c1-4-19-11-23(30(37)40-10-9-39-18(2)33)14-25(12-19)32-28(34)27-15-21(7-8-26(27)29(35)36)20-5-6-22(17-42-38)24(13-20)16-41-31-3/h5-8,11-15,31,38H,4,9-10,16-17H2,1-3H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid?

2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid has a molecular weight of 580.59 g/mol, XLogP of 4.23, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid is sourced from PubChem (CID 54232591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).