1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate

C16H21FO4 — CID 91708713

IUPAC1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-4-11-20-14(18)16(5-2,6-3)15(19)21-13-10-8-7-9-12(13)17/h7-10H,4-6,11H2,1-3H3
InChIKeyFDOZITGEMDIAIE-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.49
Rot. Bonds7

About 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate

1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91708713) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91708713
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-4-11-20-14(18)16(5-2,6-3)15(19)21-13-10-8-7-9-12(13)17/h7-10H,4-6,11H2,1-3H3
InChIKeyFDOZITGEMDIAIE-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708233
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976
1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate
CID 91712898
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
(2-fluorophenyl) 2-methylpentanoate
CID 78777060

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate (CID 91708713) is 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is FDOZITGEMDIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-4-11-20-14(18)16(5-2,6-3)15(19)21-13-10-8-7-9-12(13)17/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 296.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91708713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).