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

C18H22O5 — CID 71770530

IUPAC2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate
SMILESCCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1
InChIInChI=1S/C18H22O5/c1-2-3-5-10-16(19)22-12-11-21-15-13-23-18(20)17(15)14-8-6-4-7-9-14/h4,6-9H,2-3,5,10-13H2,1H3
InChIKeySEIBBSLANVUXIY-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.09
Rot. Bonds9

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

2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate (PubChem CID 71770530) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate
PubChem CID71770530
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate
SMILESCCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1
InChIInChI=1S/C18H22O5/c1-2-3-5-10-16(19)22-12-11-21-15-13-23-18(20)17(15)14-8-6-4-7-9-14/h4,6-9H,2-3,5,10-13H2,1H3
InChIKeySEIBBSLANVUXIY-UHFFFAOYSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.09
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 hexanoate?
The IUPAC name of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate (CID 71770530) is 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate?
The canonical SMILES for 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate is CCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1.
What is the InChIKey of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate?
The InChIKey is SEIBBSLANVUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-2-3-5-10-16(19)22-12-11-21-15-13-23-18(20)17(15)14-8-6-4-7-9-14/h4,6-9H,2-3,5,10-13H2,1H3.
What are the key properties of 2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate?
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl hexanoate has a molecular weight of 318.37 g/mol, XLogP of 3.09, 9 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 hexanoate is sourced from PubChem (CID 71770530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).