(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H15F3O2 — CID 90228087

IUPAC(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C18H15F3O2/c1-12-7-8-14(11-17(12)23-2)16(22)10-9-13-5-3-4-6-15(13)18(19,20)21/h3-11H,1-2H3/b10-9+
InChIKeyPTKWMUOKLFCJJS-MDZDMXLPSA-N
MW320.31 g/mol
LogP4.92
Rot. Bonds4

About (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90228087) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90228087
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C18H15F3O2/c1-12-7-8-14(11-17(12)23-2)16(22)10-9-13-5-3-4-6-15(13)18(19,20)21/h3-11H,1-2H3/b10-9+
InChIKeyPTKWMUOKLFCJJS-MDZDMXLPSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
CID 68874990
(E)-1-(2-methoxy-3-pyridinyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118567668
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90228087) is (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1C.
What is the InChIKey of (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is PTKWMUOKLFCJJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-12-7-8-14(11-17(12)23-2)16(22)10-9-13-5-3-4-6-15(13)18(19,20)21/h3-11H,1-2H3/b10-9+.
What are the key properties of (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 320.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90228087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).