(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide

C21H21BrF2N2O3 — CID 142275027

IUPAC(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide
SMILESC/C=C(\C=C/CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O)C(N)=O
InChIInChI=1S/C21H21BrF2N2O3/c1-3-14(20(25)27)6-4-5-9-26-13(2)10-18(19(22)21(26)28)29-12-15-7-8-16(23)11-17(15)24/h3-4,6-8,10-11H,5,9,12H2,1-2H3,(H2,25,27)/b6-4-,14-3+
InChIKeyPWXYWQJUQVQGFN-VIRXMJPMSA-N
MW467.31 g/mol
LogP4.15
Rot. Bonds8

About (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide

(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide (PubChem CID 142275027) has the molecular formula C21H21BrF2N2O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide
PubChem CID142275027
Molecular FormulaC21H21BrF2N2O3
Molecular Weight467.31 g/mol
Exact Mass466.07
IUPAC Name(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide
SMILESC/C=C(\C=C/CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O)C(N)=O
InChIInChI=1S/C21H21BrF2N2O3/c1-3-14(20(25)27)6-4-5-9-26-13(2)10-18(19(22)21(26)28)29-12-15-7-8-16(23)11-17(15)24/h3-4,6-8,10-11H,5,9,12H2,1-2H3,(H2,25,27)/b6-4-,14-3+
InChIKeyPWXYWQJUQVQGFN-VIRXMJPMSA-N
XLogP4.15
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal
CID 142275032
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine
CID 142275157
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
CID 22050971
3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22051169
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
2-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 87660359
methyl N-[2-[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]ethyl]-N-methylcarbamate
CID 142275138
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide?
The IUPAC name of (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide (CID 142275027) is (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide.
What is the SMILES notation for (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide?
The canonical SMILES for (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide is C/C=C(\C=C/CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O)C(N)=O.
What is the InChIKey of (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide?
The InChIKey is PWXYWQJUQVQGFN-VIRXMJPMSA-N. The full InChI is InChI=1S/C21H21BrF2N2O3/c1-3-14(20(25)27)6-4-5-9-26-13(2)10-18(19(22)21(26)28)29-12-15-7-8-16(23)11-17(15)24/h3-4,6-8,10-11H,5,9,12H2,1-2H3,(H2,25,27)/b6-4-,14-3+.
What are the key properties of (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide?
(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide has a molecular weight of 467.31 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide is sourced from PubChem (CID 142275027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).