bis(4-methoxyphenyl) propanedioate

C17H16O6 — CID 12000137

IUPACbis(4-methoxyphenyl) propanedioate
SMILESCOc1ccc(OC(=O)CC(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16O6/c1-20-12-3-7-14(8-4-12)22-16(18)11-17(19)23-15-9-5-13(21-2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyCYULSLDLWSQXGD-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.60
Rot. Bonds6

About bis(4-methoxyphenyl) propanedioate

bis(4-methoxyphenyl) propanedioate (PubChem CID 12000137) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is bis(4-methoxyphenyl) propanedioate.

Molecular Properties

Compound Namebis(4-methoxyphenyl) propanedioate
PubChem CID12000137
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Namebis(4-methoxyphenyl) propanedioate
SMILESCOc1ccc(OC(=O)CC(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16O6/c1-20-12-3-7-14(8-4-12)22-16(18)11-17(19)23-15-9-5-13(21-2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyCYULSLDLWSQXGD-UHFFFAOYSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 88814204
CID 88814204
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate
CID 20603306
bis(4-tert-butylphenyl) propanedioate
CID 56991121
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methoxyphenyl) 2-azidoacetate
CID 154028305
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl) propanedioate?
The IUPAC name of bis(4-methoxyphenyl) propanedioate (CID 12000137) is bis(4-methoxyphenyl) propanedioate.
What is the SMILES notation for bis(4-methoxyphenyl) propanedioate?
The canonical SMILES for bis(4-methoxyphenyl) propanedioate is COc1ccc(OC(=O)CC(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of bis(4-methoxyphenyl) propanedioate?
The InChIKey is CYULSLDLWSQXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-20-12-3-7-14(8-4-12)22-16(18)11-17(19)23-15-9-5-13(21-2)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of bis(4-methoxyphenyl) propanedioate?
bis(4-methoxyphenyl) propanedioate has a molecular weight of 316.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl) propanedioate is sourced from PubChem (CID 12000137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).