2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole

C24H20N2O4 — CID 1116520

IUPAC2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H20N2O4/c1-27-18-8-3-15(4-9-18)22-23(16-5-10-19(28-2)11-6-16)26-24(25-22)17-7-12-20-21(13-17)30-14-29-20/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyYOZXNYCRIMHVKQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.16
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole

2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole (PubChem CID 1116520) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
PubChem CID1116520
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H20N2O4/c1-27-18-8-3-15(4-9-18)22-23(16-5-10-19(28-2)11-6-16)26-24(25-22)17-7-12-20-21(13-17)30-14-29-20/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyYOZXNYCRIMHVKQ-UHFFFAOYSA-N
XLogP5.16
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole (CID 1116520) is 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole is COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole?
The InChIKey is YOZXNYCRIMHVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-27-18-8-3-15(4-9-18)22-23(16-5-10-19(28-2)11-6-16)26-24(25-22)17-7-12-20-21(13-17)30-14-29-20/h3-13H,14H2,1-2H3,(H,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole?
2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole has a molecular weight of 400.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4,5-bis(4-methoxyphenyl)-1H-imidazole is sourced from PubChem (CID 1116520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).