6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole

C31H28N2O3 — CID 56695971

IUPAC6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole
SMILESCc1ccc(N2CC3(c4ccccc4)CC(c4ccccc4)ON3C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H28N2O3/c1-22-12-15-26(16-13-22)32-20-31(25-10-6-3-7-11-25)19-29(23-8-4-2-5-9-23)36-33(31)30(32)24-14-17-27-28(18-24)35-21-34-27/h2-18,29-30H,19-21H2,1H3
InChIKeyWNQXDAAOAKOYGW-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.52
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole

6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole (PubChem CID 56695971) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole
PubChem CID56695971
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole
SMILESCc1ccc(N2CC3(c4ccccc4)CC(c4ccccc4)ON3C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H28N2O3/c1-22-12-15-26(16-13-22)32-20-31(25-10-6-3-7-11-25)19-29(23-8-4-2-5-9-23)36-33(31)30(32)24-14-17-27-28(18-24)35-21-34-27/h2-18,29-30H,19-21H2,1H3
InChIKeyWNQXDAAOAKOYGW-UHFFFAOYSA-N
XLogP6.52
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole (CID 56695971) is 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole is Cc1ccc(N2CC3(c4ccccc4)CC(c4ccccc4)ON3C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole?
The InChIKey is WNQXDAAOAKOYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-22-12-15-26(16-13-22)32-20-31(25-10-6-3-7-11-25)19-29(23-8-4-2-5-9-23)36-33(31)30(32)24-14-17-27-28(18-24)35-21-34-27/h2-18,29-30H,19-21H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole?
6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole has a molecular weight of 476.58 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole is sourced from PubChem (CID 56695971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).