dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate

C13H11FO4 — CID 101347116

IUPACdimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C1c1ccc(F)cc1
InChIInChI=1S/C13H11FO4/c1-17-11(15)13(12(16)18-2)7-10(13)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyNTIXJQOLCKGJDW-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.56
Rot. Bonds3

About dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate

dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate (PubChem CID 101347116) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate
PubChem CID101347116
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Namedimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C1c1ccc(F)cc1
InChIInChI=1S/C13H11FO4/c1-17-11(15)13(12(16)18-2)7-10(13)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyNTIXJQOLCKGJDW-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.56
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)cycloprop-2-ene-1,1-dicarboxylate 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

Methyl 3-phenylpropionate
CID 7643
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
3-(4-Fluorophenyl)-3-methylbutanoic acid
CID 23293615
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Diethyl ethylphenylmalonate
CID 66450
Methyl 2-(4-fluorophenyl)acetate
CID 2733233
Benzeneacetic acid, 4-fluoro-, ethyl ester
CID 3013910
Ethyl 2-(2-fluorophenyl)acetate
CID 7578179
Ethylphenylmalonic acid
CID 74220

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate (CID 101347116) is dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C1c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate?
The InChIKey is NTIXJQOLCKGJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4/c1-17-11(15)13(12(16)18-2)7-10(13)8-3-5-9(14)6-4-8/h3-7H,1-2H3.
What are the key properties of dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate?
dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate has a molecular weight of 250.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-fluorophenyl)cycloprop-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 101347116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).