ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate

C28H38O4 — CID 91137115

IUPACethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
SMILESCC.CC.CC.Cc1ccc(OOCc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H20O4.3C2H6/c1-16-3-9-19(10-4-16)22(23)25-20-13-7-18(8-14-20)15-24-26-21-11-5-17(2)6-12-21;3*1-2/h3-14H,15H2,1-2H3;3*1-2H3
InChIKeyVKNNESSLLOOFOX-UHFFFAOYSA-N
MW438.61 g/mol
LogP8.11
Rot. Bonds6

About ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate

ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate (PubChem CID 91137115) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Nameethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
PubChem CID91137115
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Nameethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
SMILESCC.CC.CC.Cc1ccc(OOCc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H20O4.3C2H6/c1-16-3-9-19(10-4-16)22(23)25-20-13-7-18(8-14-20)15-24-26-21-11-5-17(2)6-12-21;3*1-2/h3-14H,15H2,1-2H3;3*1-2H3
InChIKeyVKNNESSLLOOFOX-UHFFFAOYSA-N
XLogP8.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-(4-methylphenyl)phenyl] 4-[4-[[4-(4-methylphenyl)phenyl]methylperoxy]phenoxy]benzoate
CID 59372023
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
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
1-methyl-4-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]benzene
CID 58882996
[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
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
1-methyl-4-[4-[(4-methylphenyl)peroxymethyl]phenyl]benzene
CID 20753695
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate
CID 89329144
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate?
The IUPAC name of ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate (CID 91137115) is ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate?
The canonical SMILES for ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate is CC.CC.CC.Cc1ccc(OOCc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate?
The InChIKey is VKNNESSLLOOFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4.3C2H6/c1-16-3-9-19(10-4-16)22(23)25-20-13-7-18(8-14-20)15-24-26-21-11-5-17(2)6-12-21;3*1-2/h3-14H,15H2,1-2H3;3*1-2H3.
What are the key properties of ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate?
ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate has a molecular weight of 438.61 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 91137115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).