[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate

C22H21F3O3 — CID 44551800

IUPAC[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate
SMILESC/C=C(OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/O[C@@H](C)c1ccccc1
InChIInChI=1S/C22H21F3O3/c1-4-20(15(2)14-27-16(3)17-8-6-5-7-9-17)28-21(26)18-10-12-19(13-11-18)22(23,24)25/h4-14,16H,1-3H3/b15-14+,20-4-/t16-/m0/s1
InChIKeyYAYLJCHAKDHKMZ-QUEFHPKDSA-N
MW390.40 g/mol
LogP6.45
Rot. Bonds6

About [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate

[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 44551800) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID44551800
Molecular FormulaC22H21F3O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate
SMILESC/C=C(OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/O[C@@H](C)c1ccccc1
InChIInChI=1S/C22H21F3O3/c1-4-20(15(2)14-27-16(3)17-8-6-5-7-9-17)28-21(26)18-10-12-19(13-11-18)22(23,24)25/h4-14,16H,1-3H3/b15-14+,20-4-/t16-/m0/s1
InChIKeyYAYLJCHAKDHKMZ-QUEFHPKDSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
CID 44552071
(E)-2-methyl-3-(1-phenylethoxy)prop-2-enal
CID 14668879
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
CID 12002871
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11779029
(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
CID 599426
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
1-phenylethyl benzoate
CID 174857426
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate
CID 174428956

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate (CID 44551800) is [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate is C/C=C(OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/O[C@@H](C)c1ccccc1.
What is the InChIKey of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is YAYLJCHAKDHKMZ-QUEFHPKDSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-4-20(15(2)14-27-16(3)17-8-6-5-7-9-17)28-21(26)18-10-12-19(13-11-18)22(23,24)25/h4-14,16H,1-3H3/b15-14+,20-4-/t16-/m0/s1.
What are the key properties of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate?
[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 390.40 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 44551800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).