4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide

C28H27N3O3 — CID 46092192

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)n[nH]2)cc1
InChIInChI=1S/C28H27N3O3/c32-28(29-15-5-4-8-20-6-2-1-3-7-20)22-11-9-21(10-12-22)24-19-25(31-30-24)23-13-14-26-27(18-23)34-17-16-33-26/h1-3,6-7,9-14,18-19H,4-5,8,15-17H2,(H,29,32)(H,30,31)
InChIKeyWCNVZQKDCUFMOS-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.27
Rot. Bonds8

About 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide

4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 46092192) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide
PubChem CID46092192
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)n[nH]2)cc1
InChIInChI=1S/C28H27N3O3/c32-28(29-15-5-4-8-20-6-2-1-3-7-20)22-11-9-21(10-12-22)24-19-25(31-30-24)23-13-14-26-27(18-23)34-17-16-33-26/h1-3,6-7,9-14,18-19H,4-5,8,15-17H2,(H,29,32)(H,30,31)
InChIKeyWCNVZQKDCUFMOS-UHFFFAOYSA-N
XLogP5.27
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide (CID 46092192) is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)n[nH]2)cc1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is WCNVZQKDCUFMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-28(29-15-5-4-8-20-6-2-1-3-7-20)22-11-9-21(10-12-22)24-19-25(31-30-24)23-13-14-26-27(18-23)34-17-16-33-26/h1-3,6-7,9-14,18-19H,4-5,8,15-17H2,(H,29,32)(H,30,31).
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide?
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 453.54 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 46092192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).