diethyl 2-(2-chloro-4-methylphenyl)propanedioate

C14H17ClO4 — CID 86045274

IUPACdiethyl 2-(2-chloro-4-methylphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-4-18-13(16)12(14(17)19-5-2)10-7-6-9(3)8-11(10)15/h6-8,12H,4-5H2,1-3H3
InChIKeyHHPRINJZNWPNKA-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.86
Rot. Bonds5

About diethyl 2-(2-chloro-4-methylphenyl)propanedioate

diethyl 2-(2-chloro-4-methylphenyl)propanedioate (PubChem CID 86045274) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is diethyl 2-(2-chloro-4-methylphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloro-4-methylphenyl)propanedioate
PubChem CID86045274
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namediethyl 2-(2-chloro-4-methylphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C)cc1Cl
InChIInChI=1S/C14H17ClO4/c1-4-18-13(16)12(14(17)19-5-2)10-7-6-9(3)8-11(10)15/h6-8,12H,4-5H2,1-3H3
InChIKeyHHPRINJZNWPNKA-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.86
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

diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloro-4-methylphenyl)propanedioate?
The IUPAC name of diethyl 2-(2-chloro-4-methylphenyl)propanedioate (CID 86045274) is diethyl 2-(2-chloro-4-methylphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-chloro-4-methylphenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-chloro-4-methylphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1Cl.
What is the InChIKey of diethyl 2-(2-chloro-4-methylphenyl)propanedioate?
The InChIKey is HHPRINJZNWPNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-4-18-13(16)12(14(17)19-5-2)10-7-6-9(3)8-11(10)15/h6-8,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-chloro-4-methylphenyl)propanedioate?
diethyl 2-(2-chloro-4-methylphenyl)propanedioate has a molecular weight of 284.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chloro-4-methylphenyl)propanedioate is sourced from PubChem (CID 86045274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).