ethyl 4-(2,4-difluorophenyl)but-3-enoate

C12H12F2O2 — CID 170795691

IUPACethyl 4-(2,4-difluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(F)cc1F
InChIInChI=1S/C12H12F2O2/c1-2-16-12(15)5-3-4-9-6-7-10(13)8-11(9)14/h3-4,6-8H,2,5H2,1H3
InChIKeyPTOBPZGWMJOBLJ-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.93
Rot. Bonds4

About ethyl 4-(2,4-difluorophenyl)but-3-enoate

ethyl 4-(2,4-difluorophenyl)but-3-enoate (PubChem CID 170795691) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is ethyl 4-(2,4-difluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluorophenyl)but-3-enoate
PubChem CID170795691
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Nameethyl 4-(2,4-difluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(F)cc1F
InChIInChI=1S/C12H12F2O2/c1-2-16-12(15)5-3-4-9-6-7-10(13)8-11(9)14/h3-4,6-8H,2,5H2,1H3
InChIKeyPTOBPZGWMJOBLJ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate
CID 170796909
ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
CID 170795868
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluorophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2,4-difluorophenyl)but-3-enoate (CID 170795691) is ethyl 4-(2,4-difluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2,4-difluorophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2,4-difluorophenyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluorophenyl)but-3-enoate?
The InChIKey is PTOBPZGWMJOBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-2-16-12(15)5-3-4-9-6-7-10(13)8-11(9)14/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(2,4-difluorophenyl)but-3-enoate?
ethyl 4-(2,4-difluorophenyl)but-3-enoate has a molecular weight of 226.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluorophenyl)but-3-enoate is sourced from PubChem (CID 170795691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).