methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate

C20H18O8 — CID 59156957

IUPACmethyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCOc2ccc(C(=O)OC(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C20H18O8/c1-13(21)11-18(22)28-20(24)15-5-9-17(10-6-15)27-12-26-16-7-3-14(4-8-16)19(23)25-2/h3-10H,11-12H2,1-2H3
InChIKeyYJTNCEDVDRMOFI-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.55
Rot. Bonds8

About methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate

methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate (PubChem CID 59156957) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
PubChem CID59156957
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Namemethyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCOc2ccc(C(=O)OC(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C20H18O8/c1-13(21)11-18(22)28-20(24)15-5-9-17(10-6-15)27-12-26-16-7-3-14(4-8-16)19(23)25-2/h3-10H,11-12H2,1-2H3
InChIKeyYJTNCEDVDRMOFI-UHFFFAOYSA-N
XLogP2.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 143872134
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
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CID 3104610
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
methoxymethyl 4-(methoxymethoxy)benzoate
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methyl 4-(4-prop-2-enoxyphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate?
The IUPAC name of methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate (CID 59156957) is methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate?
The canonical SMILES for methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate is COC(=O)c1ccc(OCOc2ccc(C(=O)OC(=O)CC(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate?
The InChIKey is YJTNCEDVDRMOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-13(21)11-18(22)28-20(24)15-5-9-17(10-6-15)27-12-26-16-7-3-14(4-8-16)19(23)25-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate?
methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate has a molecular weight of 386.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate is sourced from PubChem (CID 59156957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).