(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C17H12N2O5 — CID 5410756

IUPAC(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-23-15-8-7-11(10-14(15)19(21)22)9-13-17(20)24-16(18-13)12-5-3-2-4-6-12/h2-10H,1H3/b13-9+
InChIKeyMVUBWJHIBMVYMD-UKTHLTGXSA-N
MW324.29 g/mol
LogP2.95
Rot. Bonds4

About (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 5410756) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID5410756
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c1-23-15-8-7-11(10-14(15)19(21)22)9-13-17(20)24-16(18-13)12-5-3-2-4-6-12/h2-10H,1H3/b13-9+
InChIKeyMVUBWJHIBMVYMD-UKTHLTGXSA-N
XLogP2.95
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.95
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

4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 8023054

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 5410756) is (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is MVUBWJHIBMVYMD-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-15-8-7-11(10-14(15)19(21)22)9-13-17(20)24-16(18-13)12-5-3-2-4-6-12/h2-10H,1H3/b13-9+.
What are the key properties of (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 324.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 5410756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).