methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

C18H14ClF3O4 — CID 11222922

IUPACmethyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1=C(C)CC2=C(C(=O)OC2)C1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3O4/c1-8-5-10-7-26-17(24)15(10)14(13(8)16(23)25-2)9-3-4-12(19)11(6-9)18(20,21)22/h3-4,6,14H,5,7H2,1-2H3
InChIKeyWMQUFXJLJGXXJD-UHFFFAOYSA-N
MW386.75 g/mol
LogP4.19
Rot. Bonds2

About methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (PubChem CID 11222922) has the molecular formula C18H14ClF3O4 and a molecular weight of 386.75 g/mol. Its IUPAC name is methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
PubChem CID11222922
Molecular FormulaC18H14ClF3O4
Molecular Weight386.75 g/mol
Exact Mass386.05
IUPAC Namemethyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1=C(C)CC2=C(C(=O)OC2)C1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3O4/c1-8-5-10-7-26-17(24)15(10)14(13(8)16(23)25-2)9-3-4-12(19)11(6-9)18(20,21)22/h3-4,6,14H,5,7H2,1-2H3
InChIKeyWMQUFXJLJGXXJD-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.75
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The IUPAC name of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (CID 11222922) is methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is COC(=O)C1=C(C)CC2=C(C(=O)OC2)C1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The InChIKey is WMQUFXJLJGXXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O4/c1-8-5-10-7-26-17(24)15(10)14(13(8)16(23)25-2)9-3-4-12(19)11(6-9)18(20,21)22/h3-4,6,14H,5,7H2,1-2H3.
What are the key properties of methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate has a molecular weight of 386.75 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 11222922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).