1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate

C20H28Cl2O4 — CID 91706274

IUPAC1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-4-7-8-9-10-13-25-18(23)20(5-2,6-3)19(24)26-17-12-11-15(21)14-16(17)22/h11-12,14H,4-10,13H2,1-3H3
InChIKeyIZCYYTYNKHHCJJ-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.22
Rot. Bonds11

About 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate

1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate (PubChem CID 91706274) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
PubChem CID91706274
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Name1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-4-7-8-9-10-13-25-18(23)20(5-2,6-3)19(24)26-17-12-11-15(21)14-16(17)22/h11-12,14H,4-10,13H2,1-3H3
InChIKeyIZCYYTYNKHHCJJ-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.22
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'}

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Related Compounds

1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-butyl 3-O-(4-chloro-2-methylphenyl) 2,2-diethylpropanedioate
CID 91708920
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
CID 91705501
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
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-chloro-6-fluorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709085
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate (CID 91706274) is 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
The InChIKey is IZCYYTYNKHHCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/c1-4-7-8-9-10-13-25-18(23)20(5-2,6-3)19(24)26-17-12-11-15(21)14-16(17)22/h11-12,14H,4-10,13H2,1-3H3.
What are the key properties of 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate?
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate has a molecular weight of 403.35 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).