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

C18H13N3O7 — CID 19666696

IUPAC(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2cccc([N+](=O)[O-])c2C)OC1=O
InChIInChI=1S/C18H13N3O7/c1-10-13(4-3-5-15(10)21(25)26)17-19-14(18(22)28-17)9-11-8-12(20(23)24)6-7-16(11)27-2/h3-9H,1-2H3/b14-9-
InChIKeyWDMLKGPQSWMIKC-ZROIWOOFSA-N
MW383.32 g/mol
LogP3.16
Rot. Bonds5

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

(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666696) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19666696
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Name(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2cccc([N+](=O)[O-])c2C)OC1=O
InChIInChI=1S/C18H13N3O7/c1-10-13(4-3-5-15(10)21(25)26)17-19-14(18(22)28-17)9-11-8-12(20(23)24)6-7-16(11)27-2/h3-9H,1-2H3/b14-9-
InChIKeyWDMLKGPQSWMIKC-ZROIWOOFSA-N
XLogP3.16
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.16
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

4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6514059
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3425018
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667158
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667204
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667132
(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666868

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666696) is (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is COc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2cccc([N+](=O)[O-])c2C)OC1=O.
What is the InChIKey of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is WDMLKGPQSWMIKC-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H13N3O7/c1-10-13(4-3-5-15(10)21(25)26)17-19-14(18(22)28-17)9-11-8-12(20(23)24)6-7-16(11)27-2/h3-9H,1-2H3/b14-9-.
What are the key properties of (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 383.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).