(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H15F3O3 — CID 7515327

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H15F3O3/c1-23-14-8-10-17(24-2)15(11-14)16(22)9-5-12-3-6-13(7-4-12)18(19,20)21/h3-11H,1-2H3/b9-5+
InChIKeyJGOAKKKVAAJVIS-WEVVVXLNSA-N
MW336.31 g/mol
LogP4.62
Rot. Bonds5

About (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 7515327) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID7515327
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H15F3O3/c1-23-14-8-10-17(24-2)15(11-14)16(22)9-5-12-3-6-13(7-4-12)18(19,20)21/h3-11H,1-2H3/b9-5+
InChIKeyJGOAKKKVAAJVIS-WEVVVXLNSA-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

N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 67994643
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
CID 10020096
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 4831886
(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 99770832

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 7515327) is (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JGOAKKKVAAJVIS-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-23-14-8-10-17(24-2)15(11-14)16(22)9-5-12-3-6-13(7-4-12)18(19,20)21/h3-11H,1-2H3/b9-5+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(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-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 7515327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).