methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate

C16H13F3O4 — CID 134635680

IUPACmethyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cccc(OC)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3O4/c1-21-13-9-5-7-11(15(20)22-2)14(13)10-6-3-4-8-12(10)23-16(17,18)19/h3-9H,1-2H3
InChIKeyQHNOWGFKIPESHH-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.05
Rot. Bonds4

About methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate

methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134635680) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
PubChem CID134635680
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Namemethyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cccc(OC)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3O4/c1-21-13-9-5-7-11(15(20)22-2)14(13)10-6-3-4-8-12(10)23-16(17,18)19/h3-9H,1-2H3
InChIKeyQHNOWGFKIPESHH-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
methyl 2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134633894
methyl 6-[6-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]pyridine-2-carboxylate
CID 58774798
methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134634001
methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457610
methyl 2-methoxy-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3811980
methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate
CID 67766878
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate (CID 134635680) is methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1cccc(OC)c1-c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is QHNOWGFKIPESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-21-13-9-5-7-11(15(20)22-2)14(13)10-6-3-4-8-12(10)23-16(17,18)19/h3-9H,1-2H3.
What are the key properties of methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate?
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 326.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134635680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).