diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate

C21H23ClO4 — CID 23381831

IUPACdiethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(C)c(-c2cccc(Cl)c2)cc1C
InChIInChI=1S/C21H23ClO4/c1-5-25-20(23)19(21(24)26-6-2)18-11-13(3)17(10-14(18)4)15-8-7-9-16(22)12-15/h7-12,19H,5-6H2,1-4H3
InChIKeyWCCOLANPBUGCIK-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.83
Rot. Bonds6

About diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate

diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate (PubChem CID 23381831) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate
PubChem CID23381831
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Namediethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(C)c(-c2cccc(Cl)c2)cc1C
InChIInChI=1S/C21H23ClO4/c1-5-25-20(23)19(21(24)26-6-2)18-11-13(3)17(10-14(18)4)15-8-7-9-16(22)12-15/h7-12,19H,5-6H2,1-4H3
InChIKeyWCCOLANPBUGCIK-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate?
The IUPAC name of diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate (CID 23381831) is diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(C)c(-c2cccc(Cl)c2)cc1C.
What is the InChIKey of diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate?
The InChIKey is WCCOLANPBUGCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-5-25-20(23)19(21(24)26-6-2)18-11-13(3)17(10-14(18)4)15-8-7-9-16(22)12-15/h7-12,19H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate?
diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate has a molecular weight of 374.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(3-chlorophenyl)-2,5-dimethylphenyl]propanedioate is sourced from PubChem (CID 23381831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).