(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C18H15F3O4 — CID 4831886

IUPAC(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc(OC)cc(OC(=O)C=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H15F3O4/c1-23-14-9-15(24-2)11-16(10-14)25-17(22)8-5-12-3-6-13(7-4-12)18(19,20)21/h3-11H,1-2H3
InChIKeyRKSSJAFCSGPTKL-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.34
Rot. Bonds5

About (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 4831886) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID4831886
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc(OC)cc(OC(=O)C=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H15F3O4/c1-23-14-9-15(24-2)11-16(10-14)25-17(22)8-5-12-3-6-13(7-4-12)18(19,20)21/h3-11H,1-2H3
InChIKeyRKSSJAFCSGPTKL-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 4831886) is (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COc1cc(OC)cc(OC(=O)C=Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is RKSSJAFCSGPTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-23-14-9-15(24-2)11-16(10-14)25-17(22)8-5-12-3-6-13(7-4-12)18(19,20)21/h3-11H,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 352.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4831886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).