dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate

C22H23F3O4 — CID 102518205

IUPACdimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#C/C=C/c1ccc(C(F)(F)F)cc1)(CC=C(C)C)C(=O)OC
InChIInChI=1S/C22H23F3O4/c1-16(2)13-15-21(19(26)28-3,20(27)29-4)14-7-5-6-8-17-9-11-18(12-10-17)22(23,24)25/h6,8-13H,14-15H2,1-4H3/b8-6+
InChIKeyUFUGKUYLIZNOTJ-SOFGYWHQSA-N
MW408.42 g/mol
LogP4.80
Rot. Bonds6

About dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate

dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate (PubChem CID 102518205) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate
PubChem CID102518205
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Namedimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#C/C=C/c1ccc(C(F)(F)F)cc1)(CC=C(C)C)C(=O)OC
InChIInChI=1S/C22H23F3O4/c1-16(2)13-15-21(19(26)28-3,20(27)29-4)14-7-5-6-8-17-9-11-18(12-10-17)22(23,24)25/h6,8-13H,14-15H2,1-4H3/b8-6+
InChIKeyUFUGKUYLIZNOTJ-SOFGYWHQSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate (CID 102518205) is dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate is COC(=O)C(CC#C/C=C/c1ccc(C(F)(F)F)cc1)(CC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate?
The InChIKey is UFUGKUYLIZNOTJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-16(2)13-15-21(19(26)28-3,20(27)29-4)14-7-5-6-8-17-9-11-18(12-10-17)22(23,24)25/h6,8-13H,14-15H2,1-4H3/b8-6+.
What are the key properties of dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate?
dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate has a molecular weight of 408.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate is sourced from PubChem (CID 102518205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).