5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid

C29H40N2O8Si — CID 59955622

IUPAC5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid
SMILESCC[Si](CC)(CC)CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCCO)c(C(=O)O)c2)cc1COO
InChIInChI=1S/C29H40N2O8Si/c1-4-40(5-2,6-3)16-8-14-31-27(34)23-11-9-20(17-22(23)19-39-38)26(33)21-10-12-24(25(18-21)29(36)37)28(35)30-13-7-15-32/h9-12,17-18,32,38H,4-8,13-16,19H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)
InChIKeyGOVWUZNQCQIMCD-UHFFFAOYSA-N
MW572.73 g/mol
LogP4.35
Rot. Bonds17

About 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid

5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid (PubChem CID 59955622) has the molecular formula C29H40N2O8Si and a molecular weight of 572.73 g/mol. Its IUPAC name is 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid
PubChem CID59955622
Molecular FormulaC29H40N2O8Si
Molecular Weight572.73 g/mol
Exact Mass572.26
IUPAC Name5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid
SMILESCC[Si](CC)(CC)CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCCO)c(C(=O)O)c2)cc1COO
InChIInChI=1S/C29H40N2O8Si/c1-4-40(5-2,6-3)16-8-14-31-27(34)23-11-9-20(17-22(23)19-39-38)26(33)21-10-12-24(25(18-21)29(36)37)28(35)30-13-7-15-32/h9-12,17-18,32,38H,4-8,13-16,19H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)
InChIKeyGOVWUZNQCQIMCD-UHFFFAOYSA-N
XLogP4.35
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid
CID 89333002
2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
CID 166567624
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
CID 59935966
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
CID 174032167
5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid
CID 174032252
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-hydroxy-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 43390117
4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 177464638
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
2-[3-[ethoxy(dimethoxy)silyl]propylcarbamoyl]benzoic acid
CID 174032259
2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
CID 157450016

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid?
The IUPAC name of 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid (CID 59955622) is 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid is CC[Si](CC)(CC)CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCCO)c(C(=O)O)c2)cc1COO.
What is the InChIKey of 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid?
The InChIKey is GOVWUZNQCQIMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O8Si/c1-4-40(5-2,6-3)16-8-14-31-27(34)23-11-9-20(17-22(23)19-39-38)26(33)21-10-12-24(25(18-21)29(36)37)28(35)30-13-7-15-32/h9-12,17-18,32,38H,4-8,13-16,19H2,1-3H3,(H,30,35)(H,31,34)(H,36,37).
What are the key properties of 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid?
5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid has a molecular weight of 572.73 g/mol, XLogP of 4.35, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid is sourced from PubChem (CID 59955622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).