[3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C28H28N2O8 — CID 118736820

IUPAC[3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C28H28N2O8/c1-32-21-8-6-16(10-23(21)33-2)19-14-20(17-7-9-22-24(11-17)38-15-37-22)30(29-19)28(31)18-12-25(34-3)27(36-5)26(13-18)35-4/h6-13,20H,14-15H2,1-5H3
InChIKeyHEXDHULHXMKSEU-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.45
Rot. Bonds8

About [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118736820) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118736820
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Name[3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C28H28N2O8/c1-32-21-8-6-16(10-23(21)33-2)19-14-20(17-7-9-22-24(11-17)38-15-37-22)30(29-19)28(31)18-12-25(34-3)27(36-5)26(13-18)35-4/h6-13,20H,14-15H2,1-5H3
InChIKeyHEXDHULHXMKSEU-UHFFFAOYSA-N
XLogP4.45
TPSA97.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118736820) is [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1OC.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is HEXDHULHXMKSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-32-21-8-6-16(10-23(21)33-2)19-14-20(17-7-9-22-24(11-17)38-15-37-22)30(29-19)28(31)18-12-25(34-3)27(36-5)26(13-18)35-4/h6-13,20H,14-15H2,1-5H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 520.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118736820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).