ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate

C14H15F2NO3 — CID 141490437

IUPACethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(/C(=O)c1ccc(F)cc1F)N(C)C
InChIInChI=1S/C14H15F2NO3/c1-4-20-13(18)8-12(17(2)3)14(19)10-6-5-9(15)7-11(10)16/h5-8H,4H2,1-3H3/b12-8-
InChIKeyIZQSFPKFALGECY-WQLSENKSSA-N
MW283.27 g/mol
LogP2.16
Rot. Bonds5

About ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate

ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate (PubChem CID 141490437) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate
PubChem CID141490437
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Nameethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(/C(=O)c1ccc(F)cc1F)N(C)C
InChIInChI=1S/C14H15F2NO3/c1-4-20-13(18)8-12(17(2)3)14(19)10-6-5-9(15)7-11(10)16/h5-8H,4H2,1-3H3/b12-8-
InChIKeyIZQSFPKFALGECY-WQLSENKSSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(2,3-Difluorobenzoyl)-2-(dimethylamino)vinyloxy]benzonitrile
CID 139208389
methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate
CID 10824006
methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 10561032
methyl (Z)-2-amino-4-(3-fluorophenyl)-4-oxobut-2-enoate
CID 10846718
Ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate
CID 134834271
methyl (Z)-3-(3,5-difluorophenyl)-2-(phenacylamino)prop-2-enoate
CID 58759875
Ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate
CID 59002947
ethyl (Z)-4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate
CID 87231414
2-(Dimethylamino)-1-(2-fluorophenyl)prop-2-en-1-one
CID 140802667
methyl 1-methyl-2-[3-(trifluoromethyl)benzoyl]-2H-pyridine-6-carboxylate
CID 153664091
2-(Dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 153922145
Ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate
CID 175602789

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate (CID 141490437) is ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate is CCOC(=O)/C=C(/C(=O)c1ccc(F)cc1F)N(C)C.
What is the InChIKey of ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate?
The InChIKey is IZQSFPKFALGECY-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-4-20-13(18)8-12(17(2)3)14(19)10-6-5-9(15)7-11(10)16/h5-8H,4H2,1-3H3/b12-8-.
What are the key properties of ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate?
ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate has a molecular weight of 283.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(2,4-difluorophenyl)-3-(dimethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 141490437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).