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

C18H17F2NO4 — CID 22050351

IUPACmethyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)cc1=O
InChIInChI=1S/C18H17F2NO4/c1-12-8-15(25-11-13-5-6-14(19)9-16(13)20)10-17(22)21(12)7-3-4-18(23)24-2/h3-6,8-10H,7,11H2,1-2H3/b4-3+
InChIKeyZLAWTSDZDOUJJG-ONEGZZNKSA-N
MW349.33 g/mol
LogP2.74
Rot. Bonds6

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

methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate (PubChem CID 22050351) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate
PubChem CID22050351
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Namemethyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)cc1=O
InChIInChI=1S/C18H17F2NO4/c1-12-8-15(25-11-13-5-6-14(19)9-16(13)20)10-17(22)21(12)7-3-4-18(23)24-2/h3-6,8-10H,7,11H2,1-2H3/b4-3+
InChIKeyZLAWTSDZDOUJJG-ONEGZZNKSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-4-(phenylmethoxy)-1(2H)-pyridineacetic acid
CID 22050404
Ethyl 4-(5-((4-fluorobenzyl)oxy)-1-methyl-4-oxo-1,4-dihydropyridine-2-carbonyl)piperazine-1-carboxylate
CID 42441288
4-fluorobenzyl 8-ethoxy-6-oxo-1,3,4,6-tetrahydro-2H-quinolizine-9-carboxylate
CID 53338059
3-Fluoro-1,6-dimethyl-4-(2-phenylpropoxy)pyridin-2-one
CID 178296746
4-[2-(3-Fluorophenyl)propoxy]-1,6-dimethylpyridin-2-one
CID 178300723
1-(Difluoromethyl)-4-phenylmethoxypyridin-2-one
CID 22050879
butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate
CID 138965795
3-Benzyloxy-4-ethoxycarbonyl-6-methyl-1-tert-butyloxycarbonylmethyl-2-pyridinone
CID 23000159
3-Benzyloxy-1-carboxymethyl-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid ethyl ester
CID 122441506
Methyl 9-[(4-fluorobenzyl)oxy]-3-isobutyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42247846
methyl 9-[(4-fluorobenzyl)oxy]-3-[(2E)-2-methyl-2-buten-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42274598
Methyl 9-[(4-fluorophenyl)methoxy]-3-methyl-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42419211

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate (CID 22050351) is methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate is COC(=O)/C=C/Cn1c(C)cc(OCc2ccc(F)cc2F)cc1=O.
What is the InChIKey of methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate?
The InChIKey is ZLAWTSDZDOUJJG-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-12-8-15(25-11-13-5-6-14(19)9-16(13)20)10-17(22)21(12)7-3-4-18(23)24-2/h3-6,8-10H,7,11H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate?
methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate has a molecular weight of 349.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]but-2-enoate is sourced from PubChem (CID 22050351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).