1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate

C23H20O8 — CID 134322443

IUPAC1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate
SMILESCOOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC)cc3)c(OC)c2)cc1
InChIInChI=1S/C23H20O8/c1-26-16-5-7-18(8-6-16)30-23(25)20-13-4-15(14-21(20)27-2)22(24)29-17-9-11-19(12-10-17)31-28-3/h4-14H,1-3H3
InChIKeyBPEPFYOSTHIJSS-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.08
Rot. Bonds8

About 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate

1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate (PubChem CID 134322443) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate
PubChem CID134322443
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate
SMILESCOOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC)cc3)c(OC)c2)cc1
InChIInChI=1S/C23H20O8/c1-26-16-5-7-18(8-6-16)30-23(25)20-13-4-15(14-21(20)27-2)22(24)29-17-9-11-19(12-10-17)31-28-3/h4-14H,1-3H3
InChIKeyBPEPFYOSTHIJSS-UHFFFAOYSA-N
XLogP4.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate (CID 134322443) is 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate is COOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC)cc3)c(OC)c2)cc1.
What is the InChIKey of 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate?
The InChIKey is BPEPFYOSTHIJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8/c1-26-16-5-7-18(8-6-16)30-23(25)20-13-4-15(14-21(20)27-2)22(24)29-17-9-11-19(12-10-17)31-28-3/h4-14H,1-3H3.
What are the key properties of 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate?
1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate has a molecular weight of 424.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 134322443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).