1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate

C18H25ClO4 — CID 91709129

IUPAC1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C18H25ClO4/c1-4-7-10-13-22-16(20)18(5-2,6-3)17(21)23-15-12-9-8-11-14(15)19/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKeyYSFQGHNFNMMZRW-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.79
Rot. Bonds9

About 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91709129) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91709129
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C18H25ClO4/c1-4-7-10-13-22-16(20)18(5-2,6-3)17(21)23-15-12-9-8-11-14(15)19/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKeyYSFQGHNFNMMZRW-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.79
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-chlorophenyl) 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-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
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-(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-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-(2-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
1-O-pentyl 3-O-(2,3,6-trichlorophenyl) 2,2-diethylpropanedioate
CID 91709092

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91709129) is 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1Cl.
What is the InChIKey of 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is YSFQGHNFNMMZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-4-7-10-13-22-16(20)18(5-2,6-3)17(21)23-15-12-9-8-11-14(15)19/h8-9,11-12H,4-7,10,13H2,1-3H3.
What are the key properties of 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 340.85 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).