methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate

C34H30N2O4 — CID 20710151

IUPACmethyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate
SMILESCOOCc1cc(N(c2ccccc2)c2ccccc2)c(C(=O)OC)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N2O4/c1-38-34(37)31-24-32(35(27-15-7-3-8-16-27)28-17-9-4-10-18-28)26(25-40-39-2)23-33(31)36(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24H,25H2,1-2H3
InChIKeyBLEOUHVVZYGJRV-UHFFFAOYSA-N
MW530.62 g/mol
LogP8.49
Rot. Bonds10

About methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate

methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate (PubChem CID 20710151) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate
PubChem CID20710151
Molecular FormulaC34H30N2O4
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Namemethyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate
SMILESCOOCc1cc(N(c2ccccc2)c2ccccc2)c(C(=O)OC)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N2O4/c1-38-34(37)31-24-32(35(27-15-7-3-8-16-27)28-17-9-4-10-18-28)26(25-40-39-2)23-33(31)36(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24H,25H2,1-2H3
InChIKeyBLEOUHVVZYGJRV-UHFFFAOYSA-N
XLogP8.49
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
methyl 4-methoxy-2-phenyl-5-(N-phenylanilino)benzoate
CID 175071679
1-N,4-N-dihydroxy-2,5-bis(N-phenylanilino)benzene-1,4-dicarboxamide
CID 167363539
methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
methyl 2-(N-(2-chloroacetyl)anilino)benzoate
CID 13170986
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-[2-(N-[2-(3-methoxycarbonylazulen-1-yl)-2-oxoethyl]-4-methylanilino)acetyl]azulene-1-carboxylate
CID 101134816
methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
CID 71127556

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate?
The IUPAC name of methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate (CID 20710151) is methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate.
What is the SMILES notation for methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate?
The canonical SMILES for methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate is COOCc1cc(N(c2ccccc2)c2ccccc2)c(C(=O)OC)cc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate?
The InChIKey is BLEOUHVVZYGJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4/c1-38-34(37)31-24-32(35(27-15-7-3-8-16-27)28-17-9-4-10-18-28)26(25-40-39-2)23-33(31)36(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24H,25H2,1-2H3.
What are the key properties of methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate?
methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate has a molecular weight of 530.62 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate is sourced from PubChem (CID 20710151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).