methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate

C17H11F3O4 — CID 172603109

IUPACmethyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3cc(OC(F)(F)F)ccc3o2)c1
InChIInChI=1S/C17H11F3O4/c1-22-16(21)11-4-2-3-10(7-11)15-9-12-8-13(24-17(18,19)20)5-6-14(12)23-15/h2-9H,1H3
InChIKeyNEIPFQRKUQWVRD-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.78
Rot. Bonds3

About methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate

methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate (PubChem CID 172603109) has the molecular formula C17H11F3O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate
PubChem CID172603109
Molecular FormulaC17H11F3O4
Molecular Weight336.27 g/mol
Exact Mass336.06
IUPAC Namemethyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3cc(OC(F)(F)F)ccc3o2)c1
InChIInChI=1S/C17H11F3O4/c1-22-16(21)11-4-2-3-10(7-11)15-9-12-8-13(24-17(18,19)20)5-6-14(12)23-15/h2-9H,1H3
InChIKeyNEIPFQRKUQWVRD-UHFFFAOYSA-N
XLogP4.78
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]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

methyl 3-(5-chloro-1-benzofuran-2-yl)benzoate
CID 172602986
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
CID 59424798
methyl 2-(4-chlorophenyl)-1-benzofuran-5-carboxylate
CID 67551871
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
CID 171250951
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798
methyl 2-methylsulfanyl-1-benzofuran-5-carboxylate
CID 168792495
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
CID 67890566
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate?
The IUPAC name of methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate (CID 172603109) is methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate is COC(=O)c1cccc(-c2cc3cc(OC(F)(F)F)ccc3o2)c1.
What is the InChIKey of methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate?
The InChIKey is NEIPFQRKUQWVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4/c1-22-16(21)11-4-2-3-10(7-11)15-9-12-8-13(24-17(18,19)20)5-6-14(12)23-15/h2-9H,1H3.
What are the key properties of methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate?
methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate has a molecular weight of 336.27 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate is sourced from PubChem (CID 172603109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).