methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate

C17H14F2N2O3 — CID 142499864

IUPACmethyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F
InChIInChI=1S/C17H14F2N2O3/c1-23-17(22)15-14(16(18)19)13-11(3-2-4-12(13)24-15)21-7-10(20-8-21)9-5-6-9/h2-4,7-9,16H,5-6H2,1H3
InChIKeyBINBYZNNJQKDSY-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.22
Rot. Bonds4

About methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate

methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate (PubChem CID 142499864) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate
PubChem CID142499864
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F
InChIInChI=1S/C17H14F2N2O3/c1-23-17(22)15-14(16(18)19)13-11(3-2-4-12(13)24-15)21-7-10(20-8-21)9-5-6-9/h2-4,7-9,16H,5-6H2,1H3
InChIKeyBINBYZNNJQKDSY-UHFFFAOYSA-N
XLogP4.22
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate (CID 142499864) is methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate is COC(=O)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F.
What is the InChIKey of methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BINBYZNNJQKDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c1-23-17(22)15-14(16(18)19)13-11(3-2-4-12(13)24-15)21-7-10(20-8-21)9-5-6-9/h2-4,7-9,16H,5-6H2,1H3.
What are the key properties of methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate?
methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142499864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).