2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C26H24N2O5 — CID 24534240

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H24N2O5/c1-30-20-9-7-19(8-10-20)23-16-22(18-5-3-2-4-6-18)27-28(23)26(29)17-33-21-11-12-24-25(15-21)32-14-13-31-24/h2-12,15,23H,13-14,16-17H2,1H3
InChIKeyKRZCODQUBUTIBQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.22
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 24534240) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID24534240
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H24N2O5/c1-30-20-9-7-19(8-10-20)23-16-22(18-5-3-2-4-6-18)27-28(23)26(29)17-33-21-11-12-24-25(15-21)32-14-13-31-24/h2-12,15,23H,13-14,16-17H2,1H3
InChIKeyKRZCODQUBUTIBQ-UHFFFAOYSA-N
XLogP4.22
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41131402
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666493
7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 92957246
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 40833895
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112774669
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 24534240) is 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KRZCODQUBUTIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-30-20-9-7-19(8-10-20)23-16-22(18-5-3-2-4-6-18)27-28(23)26(29)17-33-21-11-12-24-25(15-21)32-14-13-31-24/h2-12,15,23H,13-14,16-17H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 444.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 24534240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).