(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one

C15H11F2NO2 — CID 19542807

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F2NO2/c16-15(17)20-13-6-4-12(5-7-13)14(19)8-3-11-2-1-9-18-10-11/h1-10,15H/b8-3+
InChIKeyKKILDKFSQSHVGI-FPYGCLRLSA-N
MW275.25 g/mol
LogP3.58
Rot. Bonds5

About (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 19542807) has the molecular formula C15H11F2NO2 and a molecular weight of 275.25 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID19542807
Molecular FormulaC15H11F2NO2
Molecular Weight275.25 g/mol
Exact Mass275.08
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F2NO2/c16-15(17)20-13-6-4-12(5-7-13)14(19)8-3-11-2-1-9-18-10-11/h1-10,15H/b8-3+
InChIKeyKKILDKFSQSHVGI-FPYGCLRLSA-N
XLogP3.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.58
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

(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 19542807) is (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is KKILDKFSQSHVGI-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H11F2NO2/c16-15(17)20-13-6-4-12(5-7-13)14(19)8-3-11-2-1-9-18-10-11/h1-10,15H/b8-3+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 275.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 19542807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).