1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate

C18H24ClFO4 — CID 91709085

IUPAC1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C18H24ClFO4/c1-4-7-8-12-23-16(21)18(5-2,6-3)17(22)24-15-13(19)10-9-11-14(15)20/h9-11H,4-8,12H2,1-3H3
InChIKeyJDWNGUBJBHXXPC-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.92
Rot. Bonds9

About 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91709085) has the molecular formula C18H24ClFO4 and a molecular weight of 358.84 g/mol. Its IUPAC name is 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91709085
Molecular FormulaC18H24ClFO4
Molecular Weight358.84 g/mol
Exact Mass358.13
IUPAC Name1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C18H24ClFO4/c1-4-7-8-12-23-16(21)18(5-2,6-3)17(22)24-15-13(19)10-9-11-14(15)20/h9-11H,4-8,12H2,1-3H3
InChIKeyJDWNGUBJBHXXPC-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.92
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-chloro-6-fluorophenyl) 3-O-pentyl 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-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
CID 91709092
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
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
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate
CID 91704036
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91709085) is 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(F)cccc1Cl.
What is the InChIKey of 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is JDWNGUBJBHXXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFO4/c1-4-7-8-12-23-16(21)18(5-2,6-3)17(22)24-15-13(19)10-9-11-14(15)20/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 358.84 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).