methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate

C18H16BrF2NO4 — CID 21035375

IUPACmethyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H16BrF2NO4/c1-11-8-15(26-10-12-5-6-13(20)9-14(12)21)17(19)18(24)22(11)7-3-4-16(23)25-2/h3-6,8-9H,7,10H2,1-2H3/b4-3+
InChIKeyOAMZIZQBKVZSHG-ONEGZZNKSA-N
MW428.23 g/mol
LogP3.51
Rot. Bonds6

About methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate

methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate (PubChem CID 21035375) has the molecular formula C18H16BrF2NO4 and a molecular weight of 428.23 g/mol. Its IUPAC name is methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate
PubChem CID21035375
Molecular FormulaC18H16BrF2NO4
Molecular Weight428.23 g/mol
Exact Mass427.02
IUPAC Namemethyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H16BrF2NO4/c1-11-8-15(26-10-12-5-6-13(20)9-14(12)21)17(19)18(24)22(11)7-3-4-16(23)25-2/h3-6,8-9H,7,10H2,1-2H3/b4-3+
InChIKeyOAMZIZQBKVZSHG-ONEGZZNKSA-N
XLogP3.51
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050722
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050741
3-Bromo-4-[(4-fluorophenyl)methoxy]-1-(3-phenylpropyl)pyridin-2-one
CID 10194540
3-Bromo-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 11246390
1-Cyclohexyl-4-[(2,4-difluorophenyl)methoxy]-3,6-dimethylpyridin-2-one
CID 11382435
1-allyl-3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methylpyridin-2(1H)-one
CID 22049959
(2e)-4-[3-Bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2h)-yl]but-2-enoic acid
CID 22049971
3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-1-prop-2-ynylpyridin-2(1H)-one
CID 22050081
4-{[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}benzyl carbamate
CID 22050095
1-benzyl-3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methylpyridin-2(1H)-one
CID 22050197
3-Bromo-1-cyclopropylmethyl-4-(4-fluorobenzyloxy)-1H-pyridin-2-one
CID 22050216
4-[(2,4-difluorobenzyl)oxy]-6-methyl-1-prop-2-ynylpyridin-2(1H)-one
CID 22050251

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate (CID 21035375) is methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate is COC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate?
The InChIKey is OAMZIZQBKVZSHG-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H16BrF2NO4/c1-11-8-15(26-10-12-5-6-13(20)9-14(12)21)17(19)18(24)22(11)7-3-4-16(23)25-2/h3-6,8-9H,7,10H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate?
methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate has a molecular weight of 428.23 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]but-2-enoate is sourced from PubChem (CID 21035375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).