(2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate

C28H18Cl4O4 — CID 141286258

IUPAC(2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate
SMILESO=C(OOC(=O)c1ccc(Cl)c(Cl)c1Cc1ccccc1)c1ccc(Cl)c(Cl)c1Cc1ccccc1
InChIInChI=1S/C28H18Cl4O4/c29-23-13-11-19(21(25(23)31)15-17-7-3-1-4-8-17)27(33)35-36-28(34)20-12-14-24(30)26(32)22(20)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyGMVIJXHSADFLPY-UHFFFAOYSA-N
MW560.26 g/mol
LogP8.41
Rot. Bonds6

About (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate

(2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate (PubChem CID 141286258) has the molecular formula C28H18Cl4O4 and a molecular weight of 560.26 g/mol. Its IUPAC name is (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate.

Molecular Properties

Compound Name(2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate
PubChem CID141286258
Molecular FormulaC28H18Cl4O4
Molecular Weight560.26 g/mol
Exact Mass558.00
IUPAC Name(2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate
SMILESO=C(OOC(=O)c1ccc(Cl)c(Cl)c1Cc1ccccc1)c1ccc(Cl)c(Cl)c1Cc1ccccc1
InChIInChI=1S/C28H18Cl4O4/c29-23-13-11-19(21(25(23)31)15-17-7-3-1-4-8-17)27(33)35-36-28(34)20-12-14-24(30)26(32)22(20)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyGMVIJXHSADFLPY-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.26
LogP ≤ 58.41
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'}

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Related Compounds

4-[4-(3,4-Dichlorobenzoyl)benzoyl]benzoic acid
CID 10250314
(2,3-Dichlorobenzoyl) 2,3-dichlorobenzenecarboperoxoate
CID 21225802
1-(2-Carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid
CID 15400098
(4-Chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
4,5-Dichloronaphthalic anhydride
CID 57151183
Dichloronaphthalic anhydride
CID 88665331
3-[1,5-Bis(3,4-dichlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid
CID 44368591
2-[2-(2-Carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid
CID 158284619
3-chloro-2-[(E)-4,4,4-trifluoro-1-(3,4,5-trichlorophenyl)but-1-enyl]benzoic acid
CID 172760298
2-(2,3-Dichlorophenyl)benzoic acid
CID 52983744
Yttrium(III) 3,4-dichlorobenzoate
CID 129707684
Bis(tetraphenylantimony) tetrachlorophthalate
CID 129773055

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate?
The IUPAC name of (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate (CID 141286258) is (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate.
What is the SMILES notation for (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate?
The canonical SMILES for (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate is O=C(OOC(=O)c1ccc(Cl)c(Cl)c1Cc1ccccc1)c1ccc(Cl)c(Cl)c1Cc1ccccc1.
What is the InChIKey of (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate?
The InChIKey is GMVIJXHSADFLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl4O4/c29-23-13-11-19(21(25(23)31)15-17-7-3-1-4-8-17)27(33)35-36-28(34)20-12-14-24(30)26(32)22(20)16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate?
(2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate has a molecular weight of 560.26 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,4-dichlorobenzoyl) 2-benzyl-3,4-dichlorobenzenecarboperoxoate is sourced from PubChem (CID 141286258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).