(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H15F3O3 — CID 53310694

IUPAC(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3O3/c1-23-15-9-13(10-16(11-15)24-2)17(22)7-6-12-4-3-5-14(8-12)18(19,20)21/h3-11H,1-2H3/b7-6+
InChIKeyTZEZDGLZUHNGBK-VOTSOKGWSA-N
MW336.31 g/mol
LogP4.62
Rot. Bonds5

About (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 53310694) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID53310694
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3O3/c1-23-15-9-13(10-16(11-15)24-2)17(22)7-6-12-4-3-5-14(8-12)18(19,20)21/h3-11H,1-2H3/b7-6+
InChIKeyTZEZDGLZUHNGBK-VOTSOKGWSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
3-methoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenol
CID 146557321
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497
1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71900404
N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide
CID 9448154
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 53310694) is (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc(OC)cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is TZEZDGLZUHNGBK-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-23-15-9-13(10-16(11-15)24-2)17(22)7-6-12-4-3-5-14(8-12)18(19,20)21/h3-11H,1-2H3/b7-6+.
What are the key properties of (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 336.31 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 53310694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).