2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene

C34H38O3 — CID 123664949

IUPAC2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene
SMILESCC(C)CC(c1ccc(OC(C)OOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C34H38O3/c1-24(2)23-33(25(3)4)29-19-21-30(22-20-29)35-26(5)36-37-34-31(27-13-8-6-9-14-27)17-12-18-32(34)28-15-10-7-11-16-28/h6-22,24-26,33H,23H2,1-5H3
InChIKeyKYXFHBYQZRPWOE-UHFFFAOYSA-N
MW494.68 g/mol
LogP9.54
Rot. Bonds11

About 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene

2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene (PubChem CID 123664949) has the molecular formula C34H38O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene.

Molecular Properties

Compound Name2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene
PubChem CID123664949
Molecular FormulaC34H38O3
Molecular Weight494.68 g/mol
Exact Mass494.28
IUPAC Name2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene
SMILESCC(C)CC(c1ccc(OC(C)OOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C34H38O3/c1-24(2)23-33(25(3)4)29-19-21-30(22-20-29)35-26(5)36-37-34-31(27-13-8-6-9-14-27)17-12-18-32(34)28-15-10-7-11-16-28/h6-22,24-26,33H,23H2,1-5H3
InChIKeyKYXFHBYQZRPWOE-UHFFFAOYSA-N
XLogP9.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 59.54
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 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene?
The IUPAC name of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene (CID 123664949) is 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene.
What is the SMILES notation for 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene?
The canonical SMILES for 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene is CC(C)CC(c1ccc(OC(C)OOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1)C(C)C.
What is the InChIKey of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene?
The InChIKey is KYXFHBYQZRPWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O3/c1-24(2)23-33(25(3)4)29-19-21-30(22-20-29)35-26(5)36-37-34-31(27-13-8-6-9-14-27)17-12-18-32(34)28-15-10-7-11-16-28/h6-22,24-26,33H,23H2,1-5H3.
What are the key properties of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene?
2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene has a molecular weight of 494.68 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene is sourced from PubChem (CID 123664949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).