dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate

C18H21F3O5 — CID 102224738

IUPACdimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate
SMILESCOC(=O)C(C/C=C/c1cc(C)c(OC)c(C)c1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C18H21F3O5/c1-11-9-13(10-12(2)14(11)24-3)7-6-8-17(15(22)25-4,16(23)26-5)18(19,20)21/h6-7,9-10H,8H2,1-5H3/b7-6+
InChIKeyMKYNUPWOTHGZPS-VOTSOKGWSA-N
MW374.36 g/mol
LogP3.61
Rot. Bonds6

About dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate

dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate (PubChem CID 102224738) has the molecular formula C18H21F3O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate
PubChem CID102224738
Molecular FormulaC18H21F3O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Namedimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate
SMILESCOC(=O)C(C/C=C/c1cc(C)c(OC)c(C)c1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C18H21F3O5/c1-11-9-13(10-12(2)14(11)24-3)7-6-8-17(15(22)25-4,16(23)26-5)18(19,20)21/h6-7,9-10H,8H2,1-5H3/b7-6+
InChIKeyMKYNUPWOTHGZPS-VOTSOKGWSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate (CID 102224738) is dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate is COC(=O)C(C/C=C/c1cc(C)c(OC)c(C)c1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate?
The InChIKey is MKYNUPWOTHGZPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21F3O5/c1-11-9-13(10-12(2)14(11)24-3)7-6-8-17(15(22)25-4,16(23)26-5)18(19,20)21/h6-7,9-10H,8H2,1-5H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate?
dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate has a molecular weight of 374.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 102224738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).