1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine

C20H14BrN3O2 — CID 4078016

IUPAC1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
SMILESCOc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C20H14BrN3O2/c1-25-18-4-2-15(21)10-14(18)12-23-16-3-5-19-17(11-16)24-20(26-19)13-6-8-22-9-7-13/h2-12H,1H3/b23-12+
InChIKeyVCKSPXNUQGAIAG-FSJBWODESA-N
MW408.26 g/mol
LogP5.41
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine

1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine (PubChem CID 4078016) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
PubChem CID4078016
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
SMILESCOc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C20H14BrN3O2/c1-25-18-4-2-15(21)10-14(18)12-23-16-3-5-19-17(11-16)24-20(26-19)13-6-8-22-9-7-13/h2-12H,1H3/b23-12+
InChIKeyVCKSPXNUQGAIAG-FSJBWODESA-N
XLogP5.41
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.41
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-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine (CID 4078016) is 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine is COc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
The InChIKey is VCKSPXNUQGAIAG-FSJBWODESA-N. The full InChI is InChI=1S/C20H14BrN3O2/c1-25-18-4-2-15(21)10-14(18)12-23-16-3-5-19-17(11-16)24-20(26-19)13-6-8-22-9-7-13/h2-12H,1H3/b23-12+.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine has a molecular weight of 408.26 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine is sourced from PubChem (CID 4078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).