(4-methoxyphenyl) 3-(trifluoromethyl)benzoate

C15H11F3O3 — CID 532434

IUPAC(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O3/c1-20-12-5-7-13(8-6-12)21-14(19)10-3-2-4-11(9-10)15(16,17)18/h2-9H,1H3
InChIKeyIFNISUAKWTXQAB-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.93
Rot. Bonds3

About (4-methoxyphenyl) 3-(trifluoromethyl)benzoate

(4-methoxyphenyl) 3-(trifluoromethyl)benzoate (PubChem CID 532434) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
PubChem CID532434
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O3/c1-20-12-5-7-13(8-6-12)21-14(19)10-3-2-4-11(9-10)15(16,17)18/h2-9H,1H3
InChIKeyIFNISUAKWTXQAB-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
CID 8802466
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
(2-amino-5-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 69458857
bromo 3-(trifluoromethyl)benzoate
CID 121344380
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591578
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (4-methoxyphenyl) 3-(trifluoromethyl)benzoate (CID 532434) is (4-methoxyphenyl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (4-methoxyphenyl) 3-(trifluoromethyl)benzoate is COc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-(trifluoromethyl)benzoate?
The InChIKey is IFNISUAKWTXQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-20-12-5-7-13(8-6-12)21-14(19)10-3-2-4-11(9-10)15(16,17)18/h2-9H,1H3.
What are the key properties of (4-methoxyphenyl) 3-(trifluoromethyl)benzoate?
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate has a molecular weight of 296.24 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 532434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).