1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene

C19H20Br4O4 — CID 87652159

IUPAC1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene
SMILESCCOOc1ccc(C(C)(C)c2c(Br)c(Br)c(OOCC)c(Br)c2Br)cc1
InChIInChI=1S/C19H20Br4O4/c1-5-24-26-12-9-7-11(8-10-12)19(3,4)13-14(20)16(22)18(27-25-6-2)17(23)15(13)21/h7-10H,5-6H2,1-4H3
InChIKeyFYTFPQASYJIFHT-UHFFFAOYSA-N
MW631.98 g/mol
LogP7.72
Rot. Bonds8

About 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene

1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene (PubChem CID 87652159) has the molecular formula C19H20Br4O4 and a molecular weight of 631.98 g/mol. Its IUPAC name is 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene
PubChem CID87652159
Molecular FormulaC19H20Br4O4
Molecular Weight631.98 g/mol
Exact Mass627.81
IUPAC Name1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene
SMILESCCOOc1ccc(C(C)(C)c2c(Br)c(Br)c(OOCC)c(Br)c2Br)cc1
InChIInChI=1S/C19H20Br4O4/c1-5-24-26-12-9-7-11(8-10-12)19(3,4)13-14(20)16(22)18(27-25-6-2)17(23)15(13)21/h7-10H,5-6H2,1-4H3
InChIKeyFYTFPQASYJIFHT-UHFFFAOYSA-N
XLogP7.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.98
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene?
The IUPAC name of 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene (CID 87652159) is 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene is CCOOc1ccc(C(C)(C)c2c(Br)c(Br)c(OOCC)c(Br)c2Br)cc1.
What is the InChIKey of 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene?
The InChIKey is FYTFPQASYJIFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br4O4/c1-5-24-26-12-9-7-11(8-10-12)19(3,4)13-14(20)16(22)18(27-25-6-2)17(23)15(13)21/h7-10H,5-6H2,1-4H3.
What are the key properties of 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene?
1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene has a molecular weight of 631.98 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrabromo-3-ethylperoxy-6-[2-(4-ethylperoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 87652159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).