methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C18H15F3O4 — CID 71714421

IUPACmethyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@H]1c2cc(OC)ccc2O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O4/c1-23-12-7-8-14-13(9-12)15(17(22)24-2)16(25-14)10-3-5-11(6-4-10)18(19,20)21/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyKWHHCFNGVFZLRZ-JKSUJKDBSA-N
MW352.31 g/mol
LogP4.10
Rot. Bonds3

About methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 71714421) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID71714421
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Namemethyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@H]1c2cc(OC)ccc2O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O4/c1-23-12-7-8-14-13(9-12)15(17(22)24-2)16(25-14)10-3-5-11(6-4-10)18(19,20)21/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyKWHHCFNGVFZLRZ-JKSUJKDBSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

2-[5-(4-Hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
CID 22228623
2-[3-(Cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 58150549
(S)-2-Ethyl-5-{3-[4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11339649
(E)-Cinnamic acid 2-oxo-2,3-dihydro-benzofuran-5-ylester
CID 46944675
5-[[4-(trifluoromethyl)phenyl]methoxy]-3H-2-benzofuran-1-one
CID 134149702
(3aS,9bR)-6,9-dimethyl-3-methylidene-8-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
CID 137638904
2(3H)-Benzofuranone, 5-methoxy-
CID 10103474
5-methoxy-6-phenyl-3H-1-benzofuran-2-one
CID 11776419
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 155540990
Methyl 3-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837629
methyl (2R,3R)-2-(4-acetyloxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 164627487
5-hydroxy-6-phenyl-3H-1-benzofuran-2-one
CID 10443677

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 71714421) is methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)[C@H]1c2cc(OC)ccc2O[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is KWHHCFNGVFZLRZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-23-12-7-8-14-13(9-12)15(17(22)24-2)16(25-14)10-3-5-11(6-4-10)18(19,20)21/h3-9,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-5-methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 71714421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).