(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal

C22H20BrF2NO3 — CID 142275032

IUPAC(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C/C)Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H20BrF2NO3/c1-4-16(12-27)6-5-14(2)11-26-15(3)9-20(21(23)22(26)28)29-13-17-7-8-18(24)10-19(17)25/h4-10,12H,2,11,13H2,1,3H3/b6-5-,16-4+
InChIKeyFNIKMHCOXNBNBT-QRHXCOLQSA-N
MW464.31 g/mol
LogP5.03
Rot. Bonds8

About (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal

(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal (PubChem CID 142275032) has the molecular formula C22H20BrF2NO3 and a molecular weight of 464.31 g/mol. Its IUPAC name is (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal
PubChem CID142275032
Molecular FormulaC22H20BrF2NO3
Molecular Weight464.31 g/mol
Exact Mass463.06
IUPAC Name(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C/C)Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H20BrF2NO3/c1-4-16(12-27)6-5-14(2)11-26-15(3)9-20(21(23)22(26)28)29-13-17-7-8-18(24)10-19(17)25/h4-10,12H,2,11,13H2,1,3H3/b6-5-,16-4+
InChIKeyFNIKMHCOXNBNBT-QRHXCOLQSA-N
XLogP5.03
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,2E)-6-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-2-ethylidenehex-3-enamide
CID 142275027
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22051169
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
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
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(2-hydroxyethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
CID 22050789
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]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321
3-bromo-1-(2-chlorophenyl)-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 141203432
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

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal?
The IUPAC name of (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal (CID 142275032) is (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal.
What is the SMILES notation for (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal?
The canonical SMILES for (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal is C=C(/C=C\C(C=O)=C/C)Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal?
The InChIKey is FNIKMHCOXNBNBT-QRHXCOLQSA-N. The full InChI is InChI=1S/C22H20BrF2NO3/c1-4-16(12-27)6-5-14(2)11-26-15(3)9-20(21(23)22(26)28)29-13-17-7-8-18(24)10-19(17)25/h4-10,12H,2,11,13H2,1,3H3/b6-5-,16-4+.
What are the key properties of (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal?
(2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal has a molecular weight of 464.31 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-ethylidenehexa-3,5-dienal is sourced from PubChem (CID 142275032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).