(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

C16H12F3NO2 — CID 118562120

IUPAC(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1cnccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2/c1-22-15-5-3-2-4-12(15)14(21)7-6-11-10-20-9-8-13(11)16(17,18)19/h2-10H,1H3/b7-6+
InChIKeyLFTCFRZBYDFDPE-VOTSOKGWSA-N
MW307.27 g/mol
LogP4.01
Rot. Bonds4

About (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 118562120) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
PubChem CID118562120
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1cnccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2/c1-22-15-5-3-2-4-12(15)14(21)7-6-11-10-20-9-8-13(11)16(17,18)19/h2-10H,1H3/b7-6+
InChIKeyLFTCFRZBYDFDPE-VOTSOKGWSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.01
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

Piclozotan
CID 9801640
5H-chromeno(2,3-b)pyridin-5-one
CID 659312
N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6897208
(E)-1-(2-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5356048
(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
3-Acetyl-2-(trifluoromethyl)-4-pyridyl benzoate
CID 723671
2-methoxy-N-pyridin-4-ylbenzamide
CID 814758
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
Dilmefone
CID 6445006
Inicarone
CID 65811
2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (CID 118562120) is (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is COc1ccccc1C(=O)/C=C/c1cnccc1C(F)(F)F.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is LFTCFRZBYDFDPE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-22-15-5-3-2-4-12(15)14(21)7-6-11-10-20-9-8-13(11)16(17,18)19/h2-10H,1H3/b7-6+.
What are the key properties of (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
(E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 307.27 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118562120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).