2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid

C20H13F3O3 — CID 172650688

IUPAC2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
SMILESO=C(O)c1cc(-c2cc(F)c(F)c(F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C20H13F3O3/c21-16-9-14(10-17(22)19(16)23)13-6-7-18(15(8-13)20(24)25)26-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25)
InChIKeyLNTYOKSDJNMZPL-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.05
Rot. Bonds5

About 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid

2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 172650688) has the molecular formula C20H13F3O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID172650688
Molecular FormulaC20H13F3O3
Molecular Weight358.32 g/mol
Exact Mass358.08
IUPAC Name2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
SMILESO=C(O)c1cc(-c2cc(F)c(F)c(F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C20H13F3O3/c21-16-9-14(10-17(22)19(16)23)13-6-7-18(15(8-13)20(24)25)26-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25)
InChIKeyLNTYOKSDJNMZPL-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic 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

5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
5-(nitrosomethyl)-2-phenylmethoxybenzoic acid
CID 57013036
4-[3-[4-[[5-[3,5-bis(4-carboxy-3-phenylmethoxyphenyl)phenyl]-2-carboxyphenoxy]-phenylmethoxy]carbonyl-3,5-difluorophenyl]-5-(4-carboxy-3,5-difluorophenyl)phenyl]-2,6-difluorobenzoic acid
CID 123313459
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
4-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluorobenzoic acid;5-(3-fluoro-4-isocyanophenyl)-1,3-dimethyl-2-phenylmethoxybenzene
CID 159263392

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid (CID 172650688) is 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid is O=C(O)c1cc(-c2cc(F)c(F)c(F)c2)ccc1OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is LNTYOKSDJNMZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3/c21-16-9-14(10-17(22)19(16)23)13-6-7-18(15(8-13)20(24)25)26-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25).
What are the key properties of 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid?
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 358.32 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 172650688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).