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

C23H21FN2O6 — CID 11495893

IUPAC[7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(F)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C23H21FN2O6/c1-26-11-13(10-25-26)21-18(14-6-7-15(28-2)19(24)22(14)32-21)20(27)12-8-16(29-3)23(31-5)17(9-12)30-4/h6-11H,1-5H3
InChIKeyULCIQUXPJIJYIR-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.24
Rot. Bonds7

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

[7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 11495893) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID11495893
Molecular FormulaC23H21FN2O6
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Name[7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(F)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C23H21FN2O6/c1-26-11-13(10-25-26)21-18(14-6-7-15(28-2)19(24)22(14)32-21)20(27)12-8-16(29-3)23(31-5)17(9-12)30-4/h6-11H,1-5H3
InChIKeyULCIQUXPJIJYIR-UHFFFAOYSA-N
XLogP4.24
TPSA84.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 11495893) is [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(F)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ULCIQUXPJIJYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6/c1-26-11-13(10-25-26)21-18(14-6-7-15(28-2)19(24)22(14)32-21)20(27)12-8-16(29-3)23(31-5)17(9-12)30-4/h6-11H,1-5H3.
What are the key properties of [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 440.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 11495893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).