2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate

C21H12F3O4- — CID 154390042

IUPAC2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
SMILESO=C([O-])c1ccccc1-c1ccccc1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3O4/c22-21(23,24)13-6-5-7-14(12-13)28-20(27)18-11-4-2-9-16(18)15-8-1-3-10-17(15)19(25)26/h1-12H,(H,25,26)/p-1
InChIKeyHFUUXVDUMZCQSC-UHFFFAOYSA-M
MW385.32 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate

2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate (PubChem CID 154390042) has the molecular formula C21H12F3O4- and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
PubChem CID154390042
Molecular FormulaC21H12F3O4-
Molecular Weight385.32 g/mol
Exact Mass385.07
IUPAC Name2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
SMILESO=C([O-])c1ccccc1-c1ccccc1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3O4/c22-21(23,24)13-6-5-7-14(12-13)28-20(27)18-11-4-2-9-16(18)15-8-1-3-10-17(15)19(25)26/h1-12H,(H,25,26)/p-1
InChIKeyHFUUXVDUMZCQSC-UHFFFAOYSA-M
XLogP3.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]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

[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
CID 174629555
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213829
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid
CID 11565511
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate (CID 154390042) is 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate is O=C([O-])c1ccccc1-c1ccccc1C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate?
The InChIKey is HFUUXVDUMZCQSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13F3O4/c22-21(23,24)13-6-5-7-14(12-13)28-20(27)18-11-4-2-9-16(18)15-8-1-3-10-17(15)19(25)26/h1-12H,(H,25,26)/p-1.
What are the key properties of 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate?
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate has a molecular weight of 385.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 154390042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).