8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole

C25H25N3O5 — CID 71816796

IUPAC8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole
SMILESCOc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c3c2CCc2cnoc2-3)cc1OC
InChIInChI=1S/C25H25N3O5/c1-29-19-9-5-15(11-21(19)31-3)14-28-18-8-6-17-13-26-33-25(17)23(18)24(27-28)16-7-10-20(30-2)22(12-16)32-4/h5,7,9-13H,6,8,14H2,1-4H3
InChIKeyDEWKGBJGCUVGBV-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.39
Rot. Bonds7

About 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole

8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole (PubChem CID 71816796) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole
PubChem CID71816796
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole
SMILESCOc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c3c2CCc2cnoc2-3)cc1OC
InChIInChI=1S/C25H25N3O5/c1-29-19-9-5-15(11-21(19)31-3)14-28-18-8-6-17-13-26-33-25(17)23(18)24(27-28)16-7-10-20(30-2)22(12-16)32-4/h5,7,9-13H,6,8,14H2,1-4H3
InChIKeyDEWKGBJGCUVGBV-UHFFFAOYSA-N
XLogP4.39
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole (CID 71816796) is 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole is COc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c3c2CCc2cnoc2-3)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
The InChIKey is DEWKGBJGCUVGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-29-19-9-5-15(11-21(19)31-3)14-28-18-8-6-17-13-26-33-25(17)23(18)24(27-28)16-7-10-20(30-2)22(12-16)32-4/h5,7,9-13H,6,8,14H2,1-4H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole has a molecular weight of 447.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole is sourced from PubChem (CID 71816796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).