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

C25H22N2O4 — CID 71452873

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H22N2O4/c1-29-20-10-7-18(8-11-20)22-16-21(17-5-3-2-4-6-17)26-27(22)25(28)19-9-12-23-24(15-19)31-14-13-30-23/h2-12,15,22H,13-14,16H2,1H3
InChIKeyJMDLIQMJWSPCPA-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.46
Rot. Bonds4

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

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 71452873) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID71452873
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H22N2O4/c1-29-20-10-7-18(8-11-20)22-16-21(17-5-3-2-4-6-17)26-27(22)25(28)19-9-12-23-24(15-19)31-14-13-30-23/h2-12,15,22H,13-14,16H2,1H3
InChIKeyJMDLIQMJWSPCPA-UHFFFAOYSA-N
XLogP4.46
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 71452873) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is JMDLIQMJWSPCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-29-20-10-7-18(8-11-20)22-16-21(17-5-3-2-4-6-17)26-27(22)25(28)19-9-12-23-24(15-19)31-14-13-30-23/h2-12,15,22H,13-14,16H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 414.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 71452873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).