methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C21H19F3O4 — CID 175426321

IUPACmethyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1c(O)cc(OC2CCC2)cc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O4/c1-27-20(26)19-14(11-17(12-18(19)25)28-16-3-2-4-16)8-5-13-6-9-15(10-7-13)21(22,23)24/h5-12,16,25H,2-4H2,1H3
InChIKeyODUSXAVKQZCNGB-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.30
Rot. Bonds5

About methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 175426321) has the molecular formula C21H19F3O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID175426321
Molecular FormulaC21H19F3O4
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Namemethyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1c(O)cc(OC2CCC2)cc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O4/c1-27-20(26)19-14(11-17(12-18(19)25)28-16-3-2-4-16)8-5-13-6-9-15(10-7-13)21(22,23)24/h5-12,16,25H,2-4H2,1H3
InChIKeyODUSXAVKQZCNGB-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate 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

methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426319
methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207569
methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
CID 175426375
methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426325
methyl 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626584
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207572
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
methyl 2-hydroxy-4-methoxy-6-[2-(3-methylphenyl)ethenyl]benzoate
CID 154074873
methyl 2-hydroxy-4-methoxy-6-[(E)-2-(5-methoxy-1H-pyrrol-3-yl)ethenyl]benzoate
CID 141364318
methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207576
methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207640

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 175426321) is methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1c(O)cc(OC2CCC2)cc1C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is ODUSXAVKQZCNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4/c1-27-20(26)19-14(11-17(12-18(19)25)28-16-3-2-4-16)8-5-13-6-9-15(10-7-13)21(22,23)24/h5-12,16,25H,2-4H2,1H3.
What are the key properties of methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 392.37 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 175426321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).