ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate

C21H22F2O2 — CID 162409587

IUPACethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(/c1ccccc1)c1cc(C)c(C)cc1C
InChIInChI=1S/C21H22F2O2/c1-5-25-20(24)21(22,23)13-19(17-9-7-6-8-10-17)18-12-15(3)14(2)11-16(18)4/h6-13H,5H2,1-4H3/b19-13-
InChIKeyQDOOAMJGTFSYMW-UYRXBGFRSA-N
MW344.40 g/mol
LogP5.24
Rot. Bonds5

About ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate

ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate (PubChem CID 162409587) has the molecular formula C21H22F2O2 and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate
PubChem CID162409587
Molecular FormulaC21H22F2O2
Molecular Weight344.40 g/mol
Exact Mass344.16
IUPAC Nameethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(/c1ccccc1)c1cc(C)c(C)cc1C
InChIInChI=1S/C21H22F2O2/c1-5-25-20(24)21(22,23)13-19(17-9-7-6-8-10-17)18-12-15(3)14(2)11-16(18)4/h6-13H,5H2,1-4H3/b19-13-
InChIKeyQDOOAMJGTFSYMW-UYRXBGFRSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate?
The IUPAC name of ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate (CID 162409587) is ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate.
What is the SMILES notation for ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate?
The canonical SMILES for ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate is CCOC(=O)C(F)(F)/C=C(/c1ccccc1)c1cc(C)c(C)cc1C.
What is the InChIKey of ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate?
The InChIKey is QDOOAMJGTFSYMW-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22F2O2/c1-5-25-20(24)21(22,23)13-19(17-9-7-6-8-10-17)18-12-15(3)14(2)11-16(18)4/h6-13H,5H2,1-4H3/b19-13-.
What are the key properties of ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate?
ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate has a molecular weight of 344.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,2-difluoro-4-phenyl-4-(2,4,5-trimethylphenyl)but-3-enoate is sourced from PubChem (CID 162409587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).