ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate

C22H18F6O2 — CID 91481403

IUPACethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F6O2/c1-3-30-19(29)13-4-14(2)20(15-5-9-17(10-6-15)21(23,24)25)16-7-11-18(12-8-16)22(26,27)28/h4-13H,3H2,1-2H3
InChIKeyDDUDXVHRRUONMJ-UHFFFAOYSA-N
MW428.37 g/mol
LogP6.67
Rot. Bonds5

About ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate

ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate (PubChem CID 91481403) has the molecular formula C22H18F6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
PubChem CID91481403
Molecular FormulaC22H18F6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Nameethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F6O2/c1-3-30-19(29)13-4-14(2)20(15-5-9-17(10-6-15)21(23,24)25)16-7-11-18(12-8-16)22(26,27)28/h4-13H,3H2,1-2H3
InChIKeyDDUDXVHRRUONMJ-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The IUPAC name of ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate (CID 91481403) is ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate is CCOC(=O)C=CC(C)=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The InChIKey is DDUDXVHRRUONMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6O2/c1-3-30-19(29)13-4-14(2)20(15-5-9-17(10-6-15)21(23,24)25)16-7-11-18(12-8-16)22(26,27)28/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate has a molecular weight of 428.37 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 91481403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).