diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate

C15H19ClO4 — CID 14711442

IUPACdiethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C15H19ClO4/c1-3-19-14(17)13(15(18)20-4-2)9-8-11-6-5-7-12(16)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyFALXKMHHSCIHSD-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.02
Rot. Bonds7

About diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate

diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate (PubChem CID 14711442) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
PubChem CID14711442
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Namediethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C15H19ClO4/c1-3-19-14(17)13(15(18)20-4-2)9-8-11-6-5-7-12(16)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyFALXKMHHSCIHSD-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate 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

5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 61276094
(2R)-2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 103794106
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
CID 57317036
ethyl 2-[(3-chlorophenyl)methyl-methylamino]pentanoate
CID 78994299
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate (CID 14711442) is diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate is CCOC(=O)C(CCc1cccc(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate?
The InChIKey is FALXKMHHSCIHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-3-19-14(17)13(15(18)20-4-2)9-8-11-6-5-7-12(16)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate?
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate has a molecular weight of 298.77 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate is sourced from PubChem (CID 14711442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).