dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate

C15H15F3O4 — CID 11392911

IUPACdimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
SMILESC=CC(c1ccc(C(F)(F)F)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H15F3O4/c1-4-11(12(13(19)21-2)14(20)22-3)9-5-7-10(8-6-9)15(16,17)18/h4-8,11-12H,1H2,2-3H3
InChIKeyLBZFWDSDFOAYKZ-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.94
Rot. Bonds5

About dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate

dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate (PubChem CID 11392911) has the molecular formula C15H15F3O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
PubChem CID11392911
Molecular FormulaC15H15F3O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Namedimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
SMILESC=CC(c1ccc(C(F)(F)F)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H15F3O4/c1-4-11(12(13(19)21-2)14(20)22-3)9-5-7-10(8-6-9)15(16,17)18/h4-8,11-12H,1H2,2-3H3
InChIKeyLBZFWDSDFOAYKZ-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzylmalonic acid
CID 12031
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Ibuprofen methyl ester
CID 109101
3-(4-(Trifluoromethyl)phenyl)propionic Acid
CID 3588736
Benzeneacetic acid, alpha-formyl-, methyl ester
CID 110729
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
3-Ethoxy-3-oxo-2-phenylpropanoic acid
CID 2729903
Methyl 2-(4-(trifluoromethyl)phenyl)acetate
CID 12717573
Mapa
CID 13096216
3-Methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 80503639

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate (CID 11392911) is dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate is C=CC(c1ccc(C(F)(F)F)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The InChIKey is LBZFWDSDFOAYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O4/c1-4-11(12(13(19)21-2)14(20)22-3)9-5-7-10(8-6-9)15(16,17)18/h4-8,11-12H,1H2,2-3H3.
What are the key properties of dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate has a molecular weight of 316.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 11392911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).