2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate

C20H26O5 — CID 71770531

IUPAC2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate
SMILESCCCCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1
InChIInChI=1S/C20H26O5/c1-2-3-4-5-9-12-18(21)24-14-13-23-17-15-25-20(22)19(17)16-10-7-6-8-11-16/h6-8,10-11H,2-5,9,12-15H2,1H3
InChIKeyMJBSFEXLZPORRQ-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.87
Rot. Bonds11

About 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate

2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate (PubChem CID 71770531) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate
PubChem CID71770531
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate
SMILESCCCCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1
InChIInChI=1S/C20H26O5/c1-2-3-4-5-9-12-18(21)24-14-13-23-17-15-25-20(22)19(17)16-10-7-6-8-11-16/h6-8,10-11H,2-5,9,12-15H2,1H3
InChIKeyMJBSFEXLZPORRQ-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate?
The IUPAC name of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate (CID 71770531) is 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate?
The canonical SMILES for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate is CCCCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1.
What is the InChIKey of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate?
The InChIKey is MJBSFEXLZPORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-2-3-4-5-9-12-18(21)24-14-13-23-17-15-25-20(22)19(17)16-10-7-6-8-11-16/h6-8,10-11H,2-5,9,12-15H2,1H3.
What are the key properties of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate?
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate has a molecular weight of 346.42 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl octanoate is sourced from PubChem (CID 71770531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).