1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate

C17H23FO5 — CID 91708737

IUPAC1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C17H23FO5/c1-5-10-22-15(19)17(6-2,7-3)16(20)23-13-9-8-12(18)11-14(13)21-4/h8-9,11H,5-7,10H2,1-4H3
InChIKeyVJRXUUOEUSKXQJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.50
Rot. Bonds8

About 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate

1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91708737) has the molecular formula C17H23FO5 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91708737
Molecular FormulaC17H23FO5
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC
InChIInChI=1S/C17H23FO5/c1-5-10-22-15(19)17(6-2,7-3)16(20)23-13-9-8-12(18)11-14(13)21-4/h8-9,11H,5-7,10H2,1-4H3
InChIKeyVJRXUUOEUSKXQJ-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate (CID 91708737) is 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)cc1OC.
What is the InChIKey of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is VJRXUUOEUSKXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO5/c1-5-10-22-15(19)17(6-2,7-3)16(20)23-13-9-8-12(18)11-14(13)21-4/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate?
1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 326.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-fluoro-2-methoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91708737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).