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

C31H51FO4 — CID 91705924

IUPAC1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F
InChIInChI=1S/C31H51FO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-29(33)31(5-2,6-3)30(34)36-28-25-22-21-24-27(28)32/h21-22,24-25H,4-20,23,26H2,1-3H3
InChIKeyBMGPVJAVJDUTDB-UHFFFAOYSA-N
MW506.74 g/mol
LogP9.34
Rot. Bonds22

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

1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate (PubChem CID 91705924) has the molecular formula C31H51FO4 and a molecular weight of 506.74 g/mol. Its IUPAC name is 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
PubChem CID91705924
Molecular FormulaC31H51FO4
Molecular Weight506.74 g/mol
Exact Mass506.38
IUPAC Name1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F
InChIInChI=1S/C31H51FO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-29(33)31(5-2,6-3)30(34)36-28-25-22-21-24-27(28)32/h21-22,24-25H,4-20,23,26H2,1-3H3
InChIKeyBMGPVJAVJDUTDB-UHFFFAOYSA-N
XLogP9.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708713
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
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-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate (CID 91705924) is 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate?
The InChIKey is BMGPVJAVJDUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51FO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-29(33)31(5-2,6-3)30(34)36-28-25-22-21-24-27(28)32/h21-22,24-25H,4-20,23,26H2,1-3H3.
What are the key properties of 1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate?
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate has a molecular weight of 506.74 g/mol, XLogP of 9.34, 22 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-octadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).