methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate

C12H11F2NO4 — CID 59402682

IUPACmethyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C12H11F2NO4/c1-18-9(16)3-2-6-19-8-5-4-7(13)10(11(8)14)12(15)17/h2-5H,6H2,1H3,(H2,15,17)/b3-2+
InChIKeyVTDTZRZUEPYCMF-NSCUHMNNSA-N
MW271.22 g/mol
LogP1.17
Rot. Bonds5

About methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate

methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate (PubChem CID 59402682) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate
PubChem CID59402682
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Namemethyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C12H11F2NO4/c1-18-9(16)3-2-6-19-8-5-4-7(13)10(11(8)14)12(15)17/h2-5H,6H2,1H3,(H2,15,17)/b3-2+
InChIKeyVTDTZRZUEPYCMF-NSCUHMNNSA-N
XLogP1.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloropentoxy)-2,6-difluorobenzamide
CID 66546028
2,6-difluoro-3-[(3-methylphenyl)methoxy]benzamide;ethane
CID 143542803
3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane
CID 143542763
methyl 2,3-difluoro-6-prop-2-enoxybenzoate
CID 170553452
2,6-difluoro-3-[2-[methyl-[(Z)-prop-2-enylideneamino]amino]ethoxy]benzamide
CID 143542927
2,6-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide;ethane
CID 143542941
methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate
CID 59402909
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
2,6-difluoro-3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)benzamide;ethane
CID 142447134
methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate
CID 155762837
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-2,6-difluorobenzamide
CID 134137552
3-(1-benzothiophen-2-ylmethoxy)-2,6-difluorobenzamide
CID 59402891

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate?
The IUPAC name of methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate (CID 59402682) is methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate?
The canonical SMILES for methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate is COC(=O)/C=C/COc1ccc(F)c(C(N)=O)c1F.
What is the InChIKey of methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate?
The InChIKey is VTDTZRZUEPYCMF-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-18-9(16)3-2-6-19-8-5-4-7(13)10(11(8)14)12(15)17/h2-5H,6H2,1H3,(H2,15,17)/b3-2+.
What are the key properties of methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate?
methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate has a molecular weight of 271.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate is sourced from PubChem (CID 59402682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).