1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate

C15H17FO5 — CID 163994694

IUPAC1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
SMILESCCOC(=O)C(=O)OCCCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H17FO5/c1-2-20-14(18)15(19)21-9-3-4-13(17)10-11-5-7-12(16)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyUDQVKEJXUBAPDN-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.82
Rot. Bonds7

About 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate

1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate (PubChem CID 163994694) has the molecular formula C15H17FO5 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
PubChem CID163994694
Molecular FormulaC15H17FO5
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
SMILESCCOC(=O)C(=O)OCCCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H17FO5/c1-2-20-14(18)15(19)21-9-3-4-13(17)10-11-5-7-12(16)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyUDQVKEJXUBAPDN-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate (CID 163994694) is 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate is CCOC(=O)C(=O)OCCCC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate?
The InChIKey is UDQVKEJXUBAPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5/c1-2-20-14(18)15(19)21-9-3-4-13(17)10-11-5-7-12(16)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate?
1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate has a molecular weight of 296.29 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate is sourced from PubChem (CID 163994694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).