[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H19FN2O6 — CID 57421952

IUPAC[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cn[nH]c3)oc3c(F)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C22H19FN2O6/c1-27-14-6-5-13-17(20(12-9-24-25-10-12)31-21(13)18(14)23)19(26)11-7-15(28-2)22(30-4)16(8-11)29-3/h5-10H,1-4H3,(H,24,25)
InChIKeyODQKFFQTKLXROT-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.23
Rot. Bonds7

About [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 57421952) has the molecular formula C22H19FN2O6 and a molecular weight of 426.40 g/mol. Its IUPAC name is [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID57421952
Molecular FormulaC22H19FN2O6
Molecular Weight426.40 g/mol
Exact Mass426.12
IUPAC Name[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cn[nH]c3)oc3c(F)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C22H19FN2O6/c1-27-14-6-5-13-17(20(12-9-24-25-10-12)31-21(13)18(14)23)19(26)11-7-15(28-2)22(30-4)16(8-11)29-3/h5-10H,1-4H3,(H,24,25)
InChIKeyODQKFFQTKLXROT-UHFFFAOYSA-N
XLogP4.23
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 57421952) is [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(-c3cn[nH]c3)oc3c(F)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ODQKFFQTKLXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6/c1-27-14-6-5-13-17(20(12-9-24-25-10-12)31-21(13)18(14)23)19(26)11-7-15(28-2)22(30-4)16(8-11)29-3/h5-10H,1-4H3,(H,24,25).
What are the key properties of [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 426.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 57421952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).