3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole

C31H24N2O2 — CID 12711717

IUPAC3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole
SMILESCOc1cc2c(-c3ccccc3)c(-c3ccccc3)oc2cc1-c1cc(C)n(-c2ccccc2)n1
InChIInChI=1S/C31H24N2O2/c1-21-18-27(32-33(21)24-16-10-5-11-17-24)25-19-29-26(20-28(25)34-2)30(22-12-6-3-7-13-22)31(35-29)23-14-8-4-9-15-23/h3-20H,1-2H3
InChIKeyDUUXHCDUHWCSDF-UHFFFAOYSA-N
MW456.55 g/mol
LogP7.94
Rot. Bonds5

About 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole

3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole (PubChem CID 12711717) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole
PubChem CID12711717
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole
SMILESCOc1cc2c(-c3ccccc3)c(-c3ccccc3)oc2cc1-c1cc(C)n(-c2ccccc2)n1
InChIInChI=1S/C31H24N2O2/c1-21-18-27(32-33(21)24-16-10-5-11-17-24)25-19-29-26(20-28(25)34-2)30(22-12-6-3-7-13-22)31(35-29)23-14-8-4-9-15-23/h3-20H,1-2H3
InChIKeyDUUXHCDUHWCSDF-UHFFFAOYSA-N
XLogP7.94
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole?
The IUPAC name of 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole (CID 12711717) is 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole.
What is the SMILES notation for 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole?
The canonical SMILES for 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole is COc1cc2c(-c3ccccc3)c(-c3ccccc3)oc2cc1-c1cc(C)n(-c2ccccc2)n1.
What is the InChIKey of 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole?
The InChIKey is DUUXHCDUHWCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c1-21-18-27(32-33(21)24-16-10-5-11-17-24)25-19-29-26(20-28(25)34-2)30(22-12-6-3-7-13-22)31(35-29)23-14-8-4-9-15-23/h3-20H,1-2H3.
What are the key properties of 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole?
3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole has a molecular weight of 456.55 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)-5-methyl-1-phenylpyrazole is sourced from PubChem (CID 12711717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).