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

C16H21ClO4 — CID 54537439

IUPACdiethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
SMILESCCOC(=O)C(CCCc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C16H21ClO4/c1-3-20-15(18)14(16(19)21-4-2)7-5-6-12-8-10-13(17)11-9-12/h8-11,14H,3-7H2,1-2H3
InChIKeyZATZZEDUXZRCMY-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.41
Rot. Bonds8

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

diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate (PubChem CID 54537439) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
PubChem CID54537439
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Namediethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
SMILESCCOC(=O)C(CCCc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C16H21ClO4/c1-3-20-15(18)14(16(19)21-4-2)7-5-6-12-8-10-13(17)11-9-12/h8-11,14H,3-7H2,1-2H3
InChIKeyZATZZEDUXZRCMY-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
diethyl 2-[3-[2-[(4-chlorobenzoyl)-methylamino]phenyl]propyl]propanedioate
CID 70551102
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate?
The IUPAC name of diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate (CID 54537439) is diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate is CCOC(=O)C(CCCc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate?
The InChIKey is ZATZZEDUXZRCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-20-15(18)14(16(19)21-4-2)7-5-6-12-8-10-13(17)11-9-12/h8-11,14H,3-7H2,1-2H3.
What are the key properties of diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate?
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate has a molecular weight of 312.79 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate is sourced from PubChem (CID 54537439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).