diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate

C16H21ClO5 — CID 2232654

IUPACdiethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C16H21ClO5/c1-3-20-15(18)14(16(19)21-4-2)6-5-11-22-13-9-7-12(17)8-10-13/h7-10,14H,3-6,11H2,1-2H3
InChIKeyZMJFLRKBHHBEPT-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.24
Rot. Bonds9

About diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate

diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate (PubChem CID 2232654) has the molecular formula C16H21ClO5 and a molecular weight of 328.79 g/mol. Its IUPAC name is diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
PubChem CID2232654
Molecular FormulaC16H21ClO5
Molecular Weight328.79 g/mol
Exact Mass328.11
IUPAC Namediethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C16H21ClO5/c1-3-20-15(18)14(16(19)21-4-2)6-5-11-22-13-9-7-12(17)8-10-13/h7-10,14H,3-6,11H2,1-2H3
InChIKeyZMJFLRKBHHBEPT-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
CID 70110338
ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate
CID 137380571
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate?
The IUPAC name of diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate (CID 2232654) is diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate is CCOC(=O)C(CCCOc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate?
The InChIKey is ZMJFLRKBHHBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO5/c1-3-20-15(18)14(16(19)21-4-2)6-5-11-22-13-9-7-12(17)8-10-13/h7-10,14H,3-6,11H2,1-2H3.
What are the key properties of diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate?
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate has a molecular weight of 328.79 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate is sourced from PubChem (CID 2232654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).