ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C13H12F2O4 — CID 102175200

IUPACethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/F)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H12F2O4/c1-3-19-13(17)11(15)10(14)12(16)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b11-10-
InChIKeyPFGXZLHGLBYOGQ-KHPPLWFESA-N
MW270.23 g/mol
LogP2.59
Rot. Bonds5

About ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate

ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 102175200) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID102175200
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Nameethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/F)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H12F2O4/c1-3-19-13(17)11(15)10(14)12(16)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b11-10-
InChIKeyPFGXZLHGLBYOGQ-KHPPLWFESA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 5186455
(E)-2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 6295005
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
CID 100959749
diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate
CID 71552891
ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate
CID 23727172
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
CID 122402047

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 102175200) is ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate is CCOC(=O)/C(F)=C(/F)C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is PFGXZLHGLBYOGQ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H12F2O4/c1-3-19-13(17)11(15)10(14)12(16)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b11-10-.
What are the key properties of ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 270.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 102175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).