(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one

C21H14ClN3O5 — CID 2434009

IUPAC(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Cl)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN3O5/c1-11-3-5-15-13(7-11)8-14(19(22)23-15)9-16-21(26)30-20(24-16)12-4-6-18(29-2)17(10-12)25(27)28/h3-10H,1-2H3/b16-9+
InChIKeyNGOQSBNSOWDFSB-CXUHLZMHSA-N
MW423.81 g/mol
LogP4.46
Rot. Bonds4

About (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 2434009) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID2434009
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC Name(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Cl)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN3O5/c1-11-3-5-15-13(7-11)8-14(19(22)23-15)9-16-21(26)30-20(24-16)12-4-6-18(29-2)17(10-12)25(27)28/h3-10H,1-2H3/b16-9+
InChIKeyNGOQSBNSOWDFSB-CXUHLZMHSA-N
XLogP4.46
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312652
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one (CID 2434009) is (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C/c3cc4cc(C)ccc4nc3Cl)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is NGOQSBNSOWDFSB-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c1-11-3-5-15-13(7-11)8-14(19(22)23-15)9-16-21(26)30-20(24-16)12-4-6-18(29-2)17(10-12)25(27)28/h3-10H,1-2H3/b16-9+.
What are the key properties of (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 423.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2434009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).