(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one

C21H21F3O2 — CID 118736231

IUPAC(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC(C)C)cc1
InChIInChI=1S/C21H21F3O2/c1-14(2)12-17(20(25)16-6-10-19(26-3)11-7-16)13-15-4-8-18(9-5-15)21(22,23)24/h4-11,13-14H,12H2,1-3H3/b17-13+
InChIKeyUHFGWCUCIYJONZ-GHRIWEEISA-N
MW362.39 g/mol
LogP6.03
Rot. Bonds6

About (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one

(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one (PubChem CID 118736231) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one.

Molecular Properties

Compound Name(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one
PubChem CID118736231
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC(C)C)cc1
InChIInChI=1S/C21H21F3O2/c1-14(2)12-17(20(25)16-6-10-19(26-3)11-7-16)13-15-4-8-18(9-5-15)21(22,23)24/h4-11,13-14H,12H2,1-3H3/b17-13+
InChIKeyUHFGWCUCIYJONZ-GHRIWEEISA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one?
The IUPAC name of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one (CID 118736231) is (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one.
What is the SMILES notation for (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one?
The canonical SMILES for (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one is COc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC(C)C)cc1.
What is the InChIKey of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one?
The InChIKey is UHFGWCUCIYJONZ-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21F3O2/c1-14(2)12-17(20(25)16-6-10-19(26-3)11-7-16)13-15-4-8-18(9-5-15)21(22,23)24/h4-11,13-14H,12H2,1-3H3/b17-13+.
What are the key properties of (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one?
(2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one has a molecular weight of 362.39 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-methoxyphenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]methylidene]pentan-1-one is sourced from PubChem (CID 118736231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).