1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine

C23H14N4O4 — CID 5049071

IUPAC1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccncc5)nc4c3)o2)cc1
InChIInChI=1S/C23H14N4O4/c28-27(29)18-4-1-15(2-5-18)21-8-6-19(30-21)14-25-17-3-7-22-20(13-17)26-23(31-22)16-9-11-24-12-10-16/h1-14H/b25-14+
InChIKeyBYMOTRPPIBCQDS-AFUMVMLFSA-N
MW410.39 g/mol
LogP5.81
Rot. Bonds5

About 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine

1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine (PubChem CID 5049071) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
PubChem CID5049071
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
SMILESO=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccncc5)nc4c3)o2)cc1
InChIInChI=1S/C23H14N4O4/c28-27(29)18-4-1-15(2-5-18)21-8-6-19(30-21)14-25-17-3-7-22-20(13-17)26-23(31-22)16-9-11-24-12-10-16/h1-14H/b25-14+
InChIKeyBYMOTRPPIBCQDS-AFUMVMLFSA-N
XLogP5.81
TPSA107.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine
CID 56693333
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine
CID 4094834
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine
CID 171982573
1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 171979302
2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3096698
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]pyridine
CID 5345969
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
The IUPAC name of 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine (CID 5049071) is 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine.
What is the SMILES notation for 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
The canonical SMILES for 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine is O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccncc5)nc4c3)o2)cc1.
What is the InChIKey of 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
The InChIKey is BYMOTRPPIBCQDS-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-27(29)18-4-1-15(2-5-18)21-8-6-19(30-21)14-25-17-3-7-22-20(13-17)26-23(31-22)16-9-11-24-12-10-16/h1-14H/b25-14+.
What are the key properties of 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?
1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine has a molecular weight of 410.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)furan-2-yl]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine is sourced from PubChem (CID 5049071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).