[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate

C21H15IO7 — CID 163479715

IUPAC[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OO)cc3)cc2I)cc1
InChIInChI=1S/C21H15IO7/c1-26-15-6-2-14(3-7-15)21(24)28-19-11-10-17(12-18(19)22)27-20(23)13-4-8-16(29-25)9-5-13/h2-12,25H,1H3
InChIKeyCDMLOSZOQCCNEE-UHFFFAOYSA-N
MW506.25 g/mol
LogP4.59
Rot. Bonds6

About [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate

[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate (PubChem CID 163479715) has the molecular formula C21H15IO7 and a molecular weight of 506.25 g/mol. Its IUPAC name is [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate
PubChem CID163479715
Molecular FormulaC21H15IO7
Molecular Weight506.25 g/mol
Exact Mass505.99
IUPAC Name[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OO)cc3)cc2I)cc1
InChIInChI=1S/C21H15IO7/c1-26-15-6-2-14(3-7-15)21(24)28-19-11-10-17(12-18(19)22)27-20(23)13-4-8-16(29-25)9-5-13/h2-12,25H,1H3
InChIKeyCDMLOSZOQCCNEE-UHFFFAOYSA-N
XLogP4.59
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.25
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate?
The IUPAC name of [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate (CID 163479715) is [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OO)cc3)cc2I)cc1.
What is the InChIKey of [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate?
The InChIKey is CDMLOSZOQCCNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IO7/c1-26-15-6-2-14(3-7-15)21(24)28-19-11-10-17(12-18(19)22)27-20(23)13-4-8-16(29-25)9-5-13/h2-12,25H,1H3.
What are the key properties of [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate?
[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate has a molecular weight of 506.25 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate is sourced from PubChem (CID 163479715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).