3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate

C16H11F3O3 — CID 67745909

IUPAC3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate
SMILESC=C(OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H11F3O3/c1-10(16(17,18)19)22-15(21)13-4-2-11(3-5-13)12-6-8-14(20)9-7-12/h2-9,20H,1H2
InChIKeyYPKLORXYZHYCFZ-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.29
Rot. Bonds3

About 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate

3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate (PubChem CID 67745909) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate
PubChem CID67745909
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate
SMILESC=C(OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H11F3O3/c1-10(16(17,18)19)22-15(21)13-4-2-11(3-5-13)12-6-8-14(20)9-7-12/h2-9,20H,1H2
InChIKeyYPKLORXYZHYCFZ-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)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

4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
4-(3,3,3-trifluoroprop-1-en-2-yl)phenol
CID 58177606
1-O-[2-fluoro-4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) benzene-1,4-dicarboxylate
CID 67943992
formaldehyde;4-hydroxybenzoic acid
CID 68624082
ethene;bis(4-hydroxybenzoic acid)
CID 158613514
4-hydroxy(11C)benzoic acid
CID 11275035
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[[4-[4-(4-hydroxyphenyl)phenoxy]carbonylphenyl]-diphenylsilyl]benzoic acid
CID 101414949
4-hydroxybenzoic acid;silver
CID 88784168

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate (CID 67745909) is 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate is C=C(OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate?
The InChIKey is YPKLORXYZHYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c1-10(16(17,18)19)22-15(21)13-4-2-11(3-5-13)12-6-8-14(20)9-7-12/h2-9,20H,1H2.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate?
3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate has a molecular weight of 308.26 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 67745909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).