ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate

C13H14F2O2 — CID 132937364

IUPACethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H14F2O2/c1-3-17-12(16)13(14,15)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
InChIKeyPKRLWWUSQRTDHW-CMDGGOBGSA-N
MW240.25 g/mol
LogP3.21
Rot. Bonds4

About ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate

ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate (PubChem CID 132937364) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
PubChem CID132937364
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H14F2O2/c1-3-17-12(16)13(14,15)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
InChIKeyPKRLWWUSQRTDHW-CMDGGOBGSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
CID 132938050
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl (Z)-3-acetyloxy-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonylpent-4-enoate
CID 132545248
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
2-amino-2-[(E)-2-(4-methylphenyl)ethenyl]propane-1,3-diol
CID 90298232
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 139201593

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate (CID 132937364) is ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate is CCOC(=O)C(F)(F)/C=C/c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate?
The InChIKey is PKRLWWUSQRTDHW-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-3-17-12(16)13(14,15)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate?
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate has a molecular weight of 240.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate is sourced from PubChem (CID 132937364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).