methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate

C26H28O8 — CID 157388371

IUPACmethyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)C(CC(C)=O)Cc2ccc(OC(=O)CCCC(C)=O)cc2)cc1
InChIInChI=1S/C26H28O8/c1-17(27)5-4-6-24(29)33-22-11-7-19(8-12-22)16-21(15-18(2)28)26(31)34-23-13-9-20(10-14-23)25(30)32-3/h7-14,21H,4-6,15-16H2,1-3H3
InChIKeyQMXOUMVCOWEHOK-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.88
Rot. Bonds12

About methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate

methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate (PubChem CID 157388371) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate
PubChem CID157388371
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Namemethyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)C(CC(C)=O)Cc2ccc(OC(=O)CCCC(C)=O)cc2)cc1
InChIInChI=1S/C26H28O8/c1-17(27)5-4-6-24(29)33-22-11-7-19(8-12-22)16-21(15-18(2)28)26(31)34-23-13-9-20(10-14-23)25(30)32-3/h7-14,21H,4-6,15-16H2,1-3H3
InChIKeyQMXOUMVCOWEHOK-UHFFFAOYSA-N
XLogP3.88
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate?
The IUPAC name of methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate (CID 157388371) is methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate.
What is the SMILES notation for methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate?
The canonical SMILES for methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)C(CC(C)=O)Cc2ccc(OC(=O)CCCC(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate?
The InChIKey is QMXOUMVCOWEHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8/c1-17(27)5-4-6-24(29)33-22-11-7-19(8-12-22)16-21(15-18(2)28)26(31)34-23-13-9-20(10-14-23)25(30)32-3/h7-14,21H,4-6,15-16H2,1-3H3.
What are the key properties of methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate?
methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate has a molecular weight of 468.50 g/mol, XLogP of 3.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate is sourced from PubChem (CID 157388371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).