benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate

C29H23F3O6 — CID 158703546

IUPACbenzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(O)c1C(F)(F)F.O=C(OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C15H11F3O3.C14H12O3/c16-15(17,18)13-11(7-4-8-12(13)19)14(20)21-9-10-5-2-1-3-6-10;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-8,19H,9H2;1-9,15H,10H2
InChIKeyIHVLYQBHSXSZAL-UHFFFAOYSA-N
MW524.49 g/mol
LogP6.52
Rot. Bonds6

About benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate

benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate (PubChem CID 158703546) has the molecular formula C29H23F3O6 and a molecular weight of 524.49 g/mol. Its IUPAC name is benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
PubChem CID158703546
Molecular FormulaC29H23F3O6
Molecular Weight524.49 g/mol
Exact Mass524.14
IUPAC Namebenzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(O)c1C(F)(F)F.O=C(OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C15H11F3O3.C14H12O3/c16-15(17,18)13-11(7-4-8-12(13)19)14(20)21-9-10-5-2-1-3-6-10;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-8,19H,9H2;1-9,15H,10H2
InChIKeyIHVLYQBHSXSZAL-UHFFFAOYSA-N
XLogP6.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)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

benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
benzyl benzoate
CID 2345
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate (CID 158703546) is benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate is O=C(OCc1ccccc1)c1cccc(O)c1C(F)(F)F.O=C(OCc1ccccc1)c1ccccc1O.
What is the InChIKey of benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate?
The InChIKey is IHVLYQBHSXSZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3.C14H12O3/c16-15(17,18)13-11(7-4-8-12(13)19)14(20)21-9-10-5-2-1-3-6-10;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-8,19H,9H2;1-9,15H,10H2.
What are the key properties of benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate?
benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate has a molecular weight of 524.49 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 158703546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).