2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid

C22H21F3O5 — CID 87603930

IUPAC2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid
SMILESCc1cc(/C=C/C(=O)c2ccccc2OC(F)(F)F)c(OC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C22H21F3O5/c1-12(2)29-20-14(4)19(21(27)28)13(3)11-15(20)9-10-17(26)16-7-5-6-8-18(16)30-22(23,24)25/h5-12H,1-4H3,(H,27,28)/b10-9+
InChIKeyLGLXBJHYXYSFLY-MDZDMXLPSA-N
MW422.40 g/mol
LogP5.58
Rot. Bonds7

About 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid

2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid (PubChem CID 87603930) has the molecular formula C22H21F3O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid
PubChem CID87603930
Molecular FormulaC22H21F3O5
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid
SMILESCc1cc(/C=C/C(=O)c2ccccc2OC(F)(F)F)c(OC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C22H21F3O5/c1-12(2)29-20-14(4)19(21(27)28)13(3)11-15(20)9-10-17(26)16-7-5-6-8-18(16)30-22(23,24)25/h5-12H,1-4H3,(H,27,28)/b10-9+
InChIKeyLGLXBJHYXYSFLY-MDZDMXLPSA-N
XLogP5.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid 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

2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid
CID 87603411
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 151632085
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
CID 87118294
propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
2-[4-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]propanoic acid
CID 24561718
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid (CID 87603930) is 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid is Cc1cc(/C=C/C(=O)c2ccccc2OC(F)(F)F)c(OC(C)C)c(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid?
The InChIKey is LGLXBJHYXYSFLY-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21F3O5/c1-12(2)29-20-14(4)19(21(27)28)13(3)11-15(20)9-10-17(26)16-7-5-6-8-18(16)30-22(23,24)25/h5-12H,1-4H3,(H,27,28)/b10-9+.
What are the key properties of 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid?
2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid has a molecular weight of 422.40 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 87603930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).