dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate

C17H15F3O4 — CID 11313794

IUPACdimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate
SMILESCOC(=O)C(C)(C=C=C=Cc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C17H15F3O4/c1-16(14(21)23-2,15(22)24-3)11-5-4-6-12-7-9-13(10-8-12)17(18,19)20/h6-11H,1-3H3/b11-6+
InChIKeyNADPRUMFLXQQJE-IZZDOVSWSA-N
MW340.30 g/mol
LogP3.38
Rot. Bonds4

About dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate

dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate (PubChem CID 11313794) has the molecular formula C17H15F3O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate
PubChem CID11313794
Molecular FormulaC17H15F3O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Namedimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate
SMILESCOC(=O)C(C)(C=C=C=Cc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C17H15F3O4/c1-16(14(21)23-2,15(22)24-3)11-5-4-6-12-7-9-13(10-8-12)17(18,19)20/h6-11H,1-3H3/b11-6+
InChIKeyNADPRUMFLXQQJE-IZZDOVSWSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.38
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 dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate (CID 11313794) is dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate is COC(=O)C(C)(C=C=C=Cc1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate?
The InChIKey is NADPRUMFLXQQJE-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H15F3O4/c1-16(14(21)23-2,15(22)24-3)11-5-4-6-12-7-9-13(10-8-12)17(18,19)20/h6-11H,1-3H3/b11-6+.
What are the key properties of dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate?
dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate has a molecular weight of 340.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,2,3-trienyl]propanedioate is sourced from PubChem (CID 11313794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).