ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate

C22H18F6O2 — CID 86633237

IUPACethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C)C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F6O2/c1-3-30-20(29)13-14(2)12-19(15-4-8-17(9-5-15)21(23,24)25)16-6-10-18(11-7-16)22(26,27)28/h4-13H,3H2,1-2H3/b14-13+
InChIKeyUKCLGDAIIPSBQF-BUHFOSPRSA-N
MW428.37 g/mol
LogP6.67
Rot. Bonds5

About ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate

ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate (PubChem CID 86633237) has the molecular formula C22H18F6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
PubChem CID86633237
Molecular FormulaC22H18F6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Nameethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C)C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F6O2/c1-3-30-20(29)13-14(2)12-19(15-4-8-17(9-5-15)21(23,24)25)16-6-10-18(11-7-16)22(26,27)28/h4-13H,3H2,1-2H3/b14-13+
InChIKeyUKCLGDAIIPSBQF-BUHFOSPRSA-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'}

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Related Compounds

ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 91481403
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate (CID 86633237) is ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate is CCOC(=O)/C=C(\C)C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The InChIKey is UKCLGDAIIPSBQF-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H18F6O2/c1-3-30-20(29)13-14(2)12-19(15-4-8-17(9-5-15)21(23,24)25)16-6-10-18(11-7-16)22(26,27)28/h4-13H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
ethyl (2E)-3-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 (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 86633237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).