(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

C18H14N2O5 — CID 135051857

IUPAC(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C18H14N2O5/c1-12-19-16(18(21)25-12)10-14-9-15(7-8-17(14)20(22)23)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b16-10+
InChIKeyLHAYBWHPZHUFGV-MHWRWJLKSA-N
MW338.32 g/mol
LogP3.49
Rot. Bonds5

About (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 135051857) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID135051857
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C18H14N2O5/c1-12-19-16(18(21)25-12)10-14-9-15(7-8-17(14)20(22)23)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b16-10+
InChIKeyLHAYBWHPZHUFGV-MHWRWJLKSA-N
XLogP3.49
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 3115200
(4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 11670209
(4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 6508827
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118
(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667445
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667478
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667405
4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1353613
(4E)-4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2199423
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 135051857) is (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is CC1=N/C(=C/c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LHAYBWHPZHUFGV-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-12-19-16(18(21)25-12)10-14-9-15(7-8-17(14)20(22)23)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b16-10+.
What are the key properties of (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 338.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 135051857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).