dimethyl 2-[(4-fluorophenyl)methyl]propanedioate

C12H13FO4 — CID 2781576

IUPACdimethyl 2-[(4-fluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H13FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyWDFUURBBGZTSIA-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.33
Rot. Bonds4

About dimethyl 2-[(4-fluorophenyl)methyl]propanedioate

dimethyl 2-[(4-fluorophenyl)methyl]propanedioate (PubChem CID 2781576) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is dimethyl 2-[(4-fluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-fluorophenyl)methyl]propanedioate
PubChem CID2781576
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namedimethyl 2-[(4-fluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H13FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyWDFUURBBGZTSIA-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(4-fluorophenyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-fluorophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-fluorophenyl)methyl]propanedioate (CID 2781576) is dimethyl 2-[(4-fluorophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-fluorophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-fluorophenyl)methyl]propanedioate is COC(=O)C(Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-fluorophenyl)methyl]propanedioate?
The InChIKey is WDFUURBBGZTSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of dimethyl 2-[(4-fluorophenyl)methyl]propanedioate?
dimethyl 2-[(4-fluorophenyl)methyl]propanedioate has a molecular weight of 240.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-fluorophenyl)methyl]propanedioate is sourced from PubChem (CID 2781576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).