ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate

C22H19FO3 — CID 138971887

IUPACethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate
SMILESCCOC(=O)c1c(O)cc(-c2ccccc2)c(F)c1-c1ccc(C)cc1
InChIInChI=1S/C22H19FO3/c1-3-26-22(25)20-18(24)13-17(15-7-5-4-6-8-15)21(23)19(20)16-11-9-14(2)10-12-16/h4-13,24H,3H2,1-2H3
InChIKeyUBZZABOCBUFVSP-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.35
Rot. Bonds4

About ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate

ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate (PubChem CID 138971887) has the molecular formula C22H19FO3 and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate
PubChem CID138971887
Molecular FormulaC22H19FO3
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Nameethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate
SMILESCCOC(=O)c1c(O)cc(-c2ccccc2)c(F)c1-c1ccc(C)cc1
InChIInChI=1S/C22H19FO3/c1-3-26-22(25)20-18(24)13-17(15-7-5-4-6-8-15)21(23)19(20)16-11-9-14(2)10-12-16/h4-13,24H,3H2,1-2H3
InChIKeyUBZZABOCBUFVSP-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate?
The IUPAC name of ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate (CID 138971887) is ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate.
What is the SMILES notation for ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate?
The canonical SMILES for ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate is CCOC(=O)c1c(O)cc(-c2ccccc2)c(F)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate?
The InChIKey is UBZZABOCBUFVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO3/c1-3-26-22(25)20-18(24)13-17(15-7-5-4-6-8-15)21(23)19(20)16-11-9-14(2)10-12-16/h4-13,24H,3H2,1-2H3.
What are the key properties of ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate?
ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate has a molecular weight of 350.39 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate is sourced from PubChem (CID 138971887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).