1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene

C35H40O3 — CID 123841110

IUPAC1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene
SMILESCCC(C)C(c1ccc(OC(C)OOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C35H40O3/c1-7-25(2)33(35(4,5)6)29-21-23-30(24-22-29)36-26(3)37-38-34-31(27-15-10-8-11-16-27)19-14-20-32(34)28-17-12-9-13-18-28/h8-26,33H,7H2,1-6H3
InChIKeyPPCQLFHMZZMYHS-UHFFFAOYSA-N
MW508.70 g/mol
LogP9.93
Rot. Bonds10

About 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene

1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene (PubChem CID 123841110) has the molecular formula C35H40O3 and a molecular weight of 508.70 g/mol. Its IUPAC name is 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene.

Molecular Properties

Compound Name1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene
PubChem CID123841110
Molecular FormulaC35H40O3
Molecular Weight508.70 g/mol
Exact Mass508.30
IUPAC Name1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene
SMILESCCC(C)C(c1ccc(OC(C)OOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C35H40O3/c1-7-25(2)33(35(4,5)6)29-21-23-30(24-22-29)36-26(3)37-38-34-31(27-15-10-8-11-16-27)19-14-20-32(34)28-17-12-9-13-18-28/h8-26,33H,7H2,1-6H3
InChIKeyPPCQLFHMZZMYHS-UHFFFAOYSA-N
XLogP9.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene?
The IUPAC name of 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene (CID 123841110) is 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene.
What is the SMILES notation for 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene?
The canonical SMILES for 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene is CCC(C)C(c1ccc(OC(C)OOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene?
The InChIKey is PPCQLFHMZZMYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O3/c1-7-25(2)33(35(4,5)6)29-21-23-30(24-22-29)36-26(3)37-38-34-31(27-15-10-8-11-16-27)19-14-20-32(34)28-17-12-9-13-18-28/h8-26,33H,7H2,1-6H3.
What are the key properties of 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene?
1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene has a molecular weight of 508.70 g/mol, XLogP of 9.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene is sourced from PubChem (CID 123841110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).