(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C17H11N3O7 — CID 6019057

IUPAC(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C1/N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C17H11N3O7/c1-26-15-5-3-2-4-10(15)8-14-17(21)27-16(18-14)11-6-12(19(22)23)9-13(7-11)20(24)25/h2-9H,1H3/b14-8+
InChIKeyRGLHYWCEJKSGKZ-RIYZIHGNSA-N
MW369.29 g/mol
LogP2.86
Rot. Bonds5

About (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6019057) has the molecular formula C17H11N3O7 and a molecular weight of 369.29 g/mol. Its IUPAC name is (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6019057
Molecular FormulaC17H11N3O7
Molecular Weight369.29 g/mol
Exact Mass369.06
IUPAC Name(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C1/N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C17H11N3O7/c1-26-15-5-3-2-4-10(15)8-14-17(21)27-16(18-14)11-6-12(19(22)23)9-13(7-11)20(24)25/h2-9H,1H3/b14-8+
InChIKeyRGLHYWCEJKSGKZ-RIYZIHGNSA-N
XLogP2.86
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
CID 45105449
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2898403
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4Z)-2-(4-nitrophenyl)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665061
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6019057) is (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccccc1/C=C1/N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RGLHYWCEJKSGKZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H11N3O7/c1-26-15-5-3-2-4-10(15)8-14-17(21)27-16(18-14)11-6-12(19(22)23)9-13(7-11)20(24)25/h2-9H,1H3/b14-8+.
What are the key properties of (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 369.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6019057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).