[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate

C38H34O7 — CID 118177602

IUPAC[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
SMILESCC(C)(c1ccc(OO)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H34O7/c1-37(2,27-10-18-31(19-11-27)42-35(39)26-8-6-5-7-9-26)28-12-20-32(21-13-28)43-36(40)44-33-22-14-29(15-23-33)38(3,4)30-16-24-34(45-41)25-17-30/h5-25,41H,1-4H3
InChIKeySEPJPCZYIJDYGT-UHFFFAOYSA-N
MW602.68 g/mol
LogP8.99
Rot. Bonds9

About [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate

[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate (PubChem CID 118177602) has the molecular formula C38H34O7 and a molecular weight of 602.68 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
PubChem CID118177602
Molecular FormulaC38H34O7
Molecular Weight602.68 g/mol
Exact Mass602.23
IUPAC Name[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
SMILESCC(C)(c1ccc(OO)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H34O7/c1-37(2,27-10-18-31(19-11-27)42-35(39)26-8-6-5-7-9-26)28-12-20-32(21-13-28)43-36(40)44-33-22-14-29(15-23-33)38(3,4)30-16-24-34(45-41)25-17-30/h5-25,41H,1-4H3
InChIKeySEPJPCZYIJDYGT-UHFFFAOYSA-N
XLogP8.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
phenyl 4-tert-butylbenzoate
CID 733785
phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate?
The IUPAC name of [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate (CID 118177602) is [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate is CC(C)(c1ccc(OO)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate?
The InChIKey is SEPJPCZYIJDYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O7/c1-37(2,27-10-18-31(19-11-27)42-35(39)26-8-6-5-7-9-26)28-12-20-32(21-13-28)43-36(40)44-33-22-14-29(15-23-33)38(3,4)30-16-24-34(45-41)25-17-30/h5-25,41H,1-4H3.
What are the key properties of [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate?
[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate has a molecular weight of 602.68 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate is sourced from PubChem (CID 118177602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).