diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate

C20H26O7 — CID 67099404

IUPACdiethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C20H26O7/c1-4-26-18(22)16(19(23)27-5-2)17(21)20(10-12-25-13-11-20)14-6-8-15(24-3)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyHLAWMGXHKWPHSZ-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.05
Rot. Bonds8

About diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate

diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate (PubChem CID 67099404) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate
PubChem CID67099404
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namediethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C20H26O7/c1-4-26-18(22)16(19(23)27-5-2)17(21)20(10-12-25-13-11-20)14-6-8-15(24-3)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyHLAWMGXHKWPHSZ-UHFFFAOYSA-N
XLogP2.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate?
The IUPAC name of diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate (CID 67099404) is diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate?
The InChIKey is HLAWMGXHKWPHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-26-18(22)16(19(23)27-5-2)17(21)20(10-12-25-13-11-20)14-6-8-15(24-3)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3.
What are the key properties of diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate?
diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate has a molecular weight of 378.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate is sourced from PubChem (CID 67099404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).