2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid

C44H38N2O12 — CID 59935807

IUPAC2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
SMILESCOOCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Oc3ccc(-c4ccc(Oc5ccc(NOCc6cc(C(=O)OC)ccc6COO)cc5)cc4)cc3)cc2)c1
InChIInChI=1S/C44H38N2O12/c1-52-44(50)31-4-5-32(27-55-51)33(24-31)26-54-46-35-12-20-39(21-13-35)58-37-16-8-30(9-17-37)29-6-14-36(15-7-29)57-38-18-10-34(11-19-38)45-42(47)41-23-28(25-56-53-2)3-22-40(41)43(48)49/h3-24,46,51H,25-27H2,1-2H3,(H,45,47)(H,48,49)
InChIKeyTYFSASKFNKNCRH-UHFFFAOYSA-N
MW786.79 g/mol
LogP9.29
Rot. Bonds18

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

2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid (PubChem CID 59935807) has the molecular formula C44H38N2O12 and a molecular weight of 786.79 g/mol. Its IUPAC name is 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
PubChem CID59935807
Molecular FormulaC44H38N2O12
Molecular Weight786.79 g/mol
Exact Mass786.24
IUPAC Name2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
SMILESCOOCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Oc3ccc(-c4ccc(Oc5ccc(NOCc6cc(C(=O)OC)ccc6COO)cc5)cc4)cc3)cc2)c1
InChIInChI=1S/C44H38N2O12/c1-52-44(50)31-4-5-32(27-55-51)33(24-31)26-54-46-35-12-20-39(21-13-35)58-37-16-8-30(9-17-37)29-6-14-36(15-7-29)57-38-18-10-34(11-19-38)45-42(47)41-23-28(25-56-53-2)3-22-40(41)43(48)49/h3-24,46,51H,25-27H2,1-2H3,(H,45,47)(H,48,49)
InChIKeyTYFSASKFNKNCRH-UHFFFAOYSA-N
XLogP9.29
TPSA180.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.79
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
CID 59936131
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
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-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
CID 59935966
2-[[3-(2-acetyloxyethoxycarbonyl)-5-ethylphenyl]carbamoyl]-4-[4-(hydroperoxymethyl)-3-(methylaminooxymethyl)phenyl]benzoic acid
CID 54232591

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
The IUPAC name of 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid (CID 59935807) is 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid.
What is the SMILES notation for 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
The canonical SMILES for 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid is COOCc1ccc(C(=O)O)c(C(=O)Nc2ccc(Oc3ccc(-c4ccc(Oc5ccc(NOCc6cc(C(=O)OC)ccc6COO)cc5)cc4)cc3)cc2)c1.
What is the InChIKey of 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
The InChIKey is TYFSASKFNKNCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O12/c1-52-44(50)31-4-5-32(27-55-51)33(24-31)26-54-46-35-12-20-39(21-13-35)58-37-16-8-30(9-17-37)29-6-14-36(15-7-29)57-38-18-10-34(11-19-38)45-42(47)41-23-28(25-56-53-2)3-22-40(41)43(48)49/h3-24,46,51H,25-27H2,1-2H3,(H,45,47)(H,48,49).
What are the key properties of 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid?
2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid has a molecular weight of 786.79 g/mol, XLogP of 9.29, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid is sourced from PubChem (CID 59935807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).