4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid

C16H12F2N2O3 — CID 142499888

IUPAC4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F
InChIInChI=1S/C16H12F2N2O3/c17-15(18)13-12-10(20-6-9(19-7-20)8-4-5-8)2-1-3-11(12)23-14(13)16(21)22/h1-3,6-8,15H,4-5H2,(H,21,22)
InChIKeyHJZNIBJABKZCAN-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.13
Rot. Bonds4

About 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid

4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 142499888) has the molecular formula C16H12F2N2O3 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid
PubChem CID142499888
Molecular FormulaC16H12F2N2O3
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F
InChIInChI=1S/C16H12F2N2O3/c17-15(18)13-12-10(20-6-9(19-7-20)8-4-5-8)2-1-3-11(12)23-14(13)16(21)22/h1-3,6-8,15H,4-5H2,(H,21,22)
InChIKeyHJZNIBJABKZCAN-UHFFFAOYSA-N
XLogP4.13
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid (CID 142499888) is 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is HJZNIBJABKZCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3/c17-15(18)13-12-10(20-6-9(19-7-20)8-4-5-8)2-1-3-11(12)23-14(13)16(21)22/h1-3,6-8,15H,4-5H2,(H,21,22).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid?
4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142499888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).