ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate

C24H28O4 — CID 78420165

IUPACethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(CCc2ccccc2)OC1CCc1ccccc1
InChIInChI=1S/C24H28O4/c1-2-27-24(26)23-21(25)17-20(15-13-18-9-5-3-6-10-18)28-22(23)16-14-19-11-7-4-8-12-19/h3-12,20,22-23H,2,13-17H2,1H3
InChIKeyCRLNRDPUADZQLO-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.16
Rot. Bonds8

About ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate

ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate (PubChem CID 78420165) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
PubChem CID78420165
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Nameethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(CCc2ccccc2)OC1CCc1ccccc1
InChIInChI=1S/C24H28O4/c1-2-27-24(26)23-21(25)17-20(15-13-18-9-5-3-6-10-18)28-22(23)16-14-19-11-7-4-8-12-19/h3-12,20,22-23H,2,13-17H2,1H3
InChIKeyCRLNRDPUADZQLO-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate (CID 78420165) is ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate is CCOC(=O)C1C(=O)CC(CCc2ccccc2)OC1CCc1ccccc1.
What is the InChIKey of ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate?
The InChIKey is CRLNRDPUADZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-27-24(26)23-21(25)17-20(15-13-18-9-5-3-6-10-18)28-22(23)16-14-19-11-7-4-8-12-19/h3-12,20,22-23H,2,13-17H2,1H3.
What are the key properties of ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate?
ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate is sourced from PubChem (CID 78420165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).