4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid

C44H38N2O11 — CID 59936131

IUPAC4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
SMILESO=C(OCc1ccccc1)c1ccc(COO)c(CONc2ccc(Oc3ccc(NC(=O)c4cc(COOCc5ccccc5)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C44H38N2O11/c47-42(41-23-32(11-22-40(41)43(48)49)27-56-55-26-31-9-5-2-6-10-31)45-36-14-18-38(19-15-36)57-39-20-16-37(17-21-39)46-53-28-35-24-33(12-13-34(35)29-54-51)44(50)52-25-30-7-3-1-4-8-30/h1-24,46,51H,25-29H2,(H,45,47)(H,48,49)
InChIKeyLTAQBXPPYZJOPL-UHFFFAOYSA-N
MW770.79 g/mol
LogP8.97
Rot. Bonds19

About 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid

4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid (PubChem CID 59936131) has the molecular formula C44H38N2O11 and a molecular weight of 770.79 g/mol. Its IUPAC name is 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
PubChem CID59936131
Molecular FormulaC44H38N2O11
Molecular Weight770.79 g/mol
Exact Mass770.25
IUPAC Name4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
SMILESO=C(OCc1ccccc1)c1ccc(COO)c(CONc2ccc(Oc3ccc(NC(=O)c4cc(COOCc5ccccc5)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C44H38N2O11/c47-42(41-23-32(11-22-40(41)43(48)49)27-56-55-26-31-9-5-2-6-10-31)45-36-14-18-38(19-15-36)57-39-20-16-37(17-21-39)46-53-28-35-24-33(12-13-34(35)29-54-51)44(50)52-25-30-7-3-1-4-8-30/h1-24,46,51H,25-29H2,(H,45,47)(H,48,49)
InChIKeyLTAQBXPPYZJOPL-UHFFFAOYSA-N
XLogP8.97
TPSA171.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.79
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
CID 59935966
2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267

Frequently Asked Questions

What is the IUPAC name of 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid (CID 59936131) is 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid is O=C(OCc1ccccc1)c1ccc(COO)c(CONc2ccc(Oc3ccc(NC(=O)c4cc(COOCc5ccccc5)ccc4C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid?
The InChIKey is LTAQBXPPYZJOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O11/c47-42(41-23-32(11-22-40(41)43(48)49)27-56-55-26-31-9-5-2-6-10-31)45-36-14-18-38(19-15-36)57-39-20-16-37(17-21-39)46-53-28-35-24-33(12-13-34(35)29-54-51)44(50)52-25-30-7-3-1-4-8-30/h1-24,46,51H,25-29H2,(H,45,47)(H,48,49).
What are the key properties of 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid?
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid has a molecular weight of 770.79 g/mol, XLogP of 8.97, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 59936131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).