1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine

C22H15BrN2O3 — CID 4606666

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)cc1
InChIInChI=1S/C22H15BrN2O3/c1-13-2-4-14(5-3-13)22-25-18-9-16(6-7-19(18)28-22)24-11-15-8-20-21(10-17(15)23)27-12-26-20/h2-11H,12H2,1H3/b24-11+
InChIKeyXKYCQULJVMYWIJ-BHGWPJFGSA-N
MW435.28 g/mol
LogP6.05
Rot. Bonds3

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 4606666) has the molecular formula C22H15BrN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
PubChem CID4606666
Molecular FormulaC22H15BrN2O3
Molecular Weight435.28 g/mol
Exact Mass434.03
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)cc1
InChIInChI=1S/C22H15BrN2O3/c1-13-2-4-14(5-3-13)22-25-18-9-16(6-7-19(18)28-22)24-11-15-8-20-21(10-17(15)23)27-12-26-20/h2-11H,12H2,1H3/b24-11+
InChIKeyXKYCQULJVMYWIJ-BHGWPJFGSA-N
XLogP6.05
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine (CID 4606666) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine is Cc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)cc1.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine?
The InChIKey is XKYCQULJVMYWIJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c1-13-2-4-14(5-3-13)22-25-18-9-16(6-7-19(18)28-22)24-11-15-8-20-21(10-17(15)23)27-12-26-20/h2-11H,12H2,1H3/b24-11+.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 435.28 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 4606666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).