[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate

C40H32O5 — CID 59372023

IUPAC[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate
SMILESCc1ccc(-c2ccc(COOc3ccc(Oc4ccc(C(=O)Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H32O5/c1-28-3-9-31(10-4-28)33-13-7-30(8-14-33)27-42-45-39-25-23-37(24-26-39)43-36-21-17-35(18-22-36)40(41)44-38-19-15-34(16-20-38)32-11-5-29(2)6-12-32/h3-26H,27H2,1-2H3
InChIKeyITQWSPADMHCXMJ-UHFFFAOYSA-N
MW592.69 g/mol
LogP10.16
Rot. Bonds10

About [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate

[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate (PubChem CID 59372023) has the molecular formula C40H32O5 and a molecular weight of 592.69 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate
PubChem CID59372023
Molecular FormulaC40H32O5
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC Name[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate
SMILESCc1ccc(-c2ccc(COOc3ccc(Oc4ccc(C(=O)Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H32O5/c1-28-3-9-31(10-4-28)33-13-7-30(8-14-33)27-42-45-39-25-23-37(24-26-39)43-36-21-17-35(18-22-36)40(41)44-38-19-15-34(16-20-38)32-11-5-29(2)6-12-32/h3-26H,27H2,1-2H3
InChIKeyITQWSPADMHCXMJ-UHFFFAOYSA-N
XLogP10.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
CID 91137115
1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 159709654
1-methyl-4-[4-[(4-methylphenyl)peroxymethyl]phenyl]benzene
CID 20753695
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
1-methyl-4-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]benzene
CID 58882996
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 20645979
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
1,4-bis(4-methylphenyl)benzene;ethane;formaldehyde;1-[hydroperoxy-(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylperoxy]benzene;bis(1-methyl-4-(4-methylcyclohexyl)benzene);1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate;(4-methylphenyl) 4-methylbenzoate;(4-methylphenyl) 4-(4-methylphenoxy)benzoate;(4-methylphenyl) 4-(4-methylphenyl)benzoate;(4-phenylphenyl) 4-methylbenzoate
CID 162119460
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate (CID 59372023) is [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate is Cc1ccc(-c2ccc(COOc3ccc(Oc4ccc(C(=O)Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate?
The InChIKey is ITQWSPADMHCXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O5/c1-28-3-9-31(10-4-28)33-13-7-30(8-14-33)27-42-45-39-25-23-37(24-26-39)43-36-21-17-35(18-22-36)40(41)44-38-19-15-34(16-20-38)32-11-5-29(2)6-12-32/h3-26H,27H2,1-2H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate?
[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate has a molecular weight of 592.69 g/mol, XLogP of 10.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate is sourced from PubChem (CID 59372023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).