1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone

C18H13N3O5 — CID 4109891

IUPAC1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2nc(-c3ccc([N+](=O)[O-])cc3)oc2O)cc1
InChIInChI=1S/C18H13N3O5/c1-11(22)12-2-6-14(7-3-12)19-10-16-18(23)26-17(20-16)13-4-8-15(9-5-13)21(24)25/h2-10,23H,1H3/b19-10+
InChIKeyKSXPCEYOFHDMFI-VXLYETTFSA-N
MW351.32 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone

1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone (PubChem CID 4109891) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone
PubChem CID4109891
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2nc(-c3ccc([N+](=O)[O-])cc3)oc2O)cc1
InChIInChI=1S/C18H13N3O5/c1-11(22)12-2-6-14(7-3-12)19-10-16-18(23)26-17(20-16)13-4-8-15(9-5-13)21(24)25/h2-10,23H,1H3/b19-10+
InChIKeyKSXPCEYOFHDMFI-VXLYETTFSA-N
XLogP3.91
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

4-[(4-bromophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 5006778
1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
4-[(2-iodophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 4526242
4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
CID 4277075
4-[(4-methylphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 571303
N-[4-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]phenyl]acetamide
CID 3957636
2-phenyl-4-[(4-sulfanylphenyl)iminomethyl]-1,3-oxazol-5-ol
CID 137235106
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
2-(4-bromophenyl)-4-(phenyliminomethyl)-1,3-oxazol-5-ol
CID 4022557
2-[4-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]phenyl]acetonitrile
CID 5009065
1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845758

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone (CID 4109891) is 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone is CC(=O)c1ccc(/N=C/c2nc(-c3ccc([N+](=O)[O-])cc3)oc2O)cc1.
What is the InChIKey of 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone?
The InChIKey is KSXPCEYOFHDMFI-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-11(22)12-2-6-14(7-3-12)19-10-16-18(23)26-17(20-16)13-4-8-15(9-5-13)21(24)25/h2-10,23H,1H3/b19-10+.
What are the key properties of 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone?
1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone has a molecular weight of 351.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone is sourced from PubChem (CID 4109891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).