3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione

C20H25NO6 — CID 91467676

IUPAC3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
SMILESCc1cccc(OCC(=O)C2C(=O)OC(CCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C20H25NO6/c1-14-4-2-5-15(12-14)26-13-16(22)18-19(23)17(27-20(18)24)6-3-7-21-8-10-25-11-9-21/h2,4-5,12,17-18H,3,6-11,13H2,1H3
InChIKeyWBRVAZUARRFWNQ-UHFFFAOYSA-N
MW375.42 g/mol
LogP1.17
Rot. Bonds8

About 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione

3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione (PubChem CID 91467676) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
PubChem CID91467676
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
SMILESCc1cccc(OCC(=O)C2C(=O)OC(CCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C20H25NO6/c1-14-4-2-5-15(12-14)26-13-16(22)18-19(23)17(27-20(18)24)6-3-7-21-8-10-25-11-9-21/h2,4-5,12,17-18H,3,6-11,13H2,1H3
InChIKeyWBRVAZUARRFWNQ-UHFFFAOYSA-N
XLogP1.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.17
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 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione (CID 91467676) is 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione is Cc1cccc(OCC(=O)C2C(=O)OC(CCCN3CCOCC3)C2=O)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
The InChIKey is WBRVAZUARRFWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-14-4-2-5-15(12-14)26-13-16(22)18-19(23)17(27-20(18)24)6-3-7-21-8-10-25-11-9-21/h2,4-5,12,17-18H,3,6-11,13H2,1H3.
What are the key properties of 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione has a molecular weight of 375.42 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 91467676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).