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

C18H14N2O6 — CID 6514059

IUPAC(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(/C=C2\N=C(c3ccccc3[N+](=O)[O-])OC2=O)c1
InChIInChI=1S/C18H14N2O6/c1-24-12-7-8-16(25-2)11(9-12)10-14-18(21)26-17(19-14)13-5-3-4-6-15(13)20(22)23/h3-10H,1-2H3/b14-10-
InChIKeyWQTZLWFCDMGCOB-UVTDQMKNSA-N
MW354.32 g/mol
LogP2.96
Rot. Bonds5

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

(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6514059) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6514059
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(/C=C2\N=C(c3ccccc3[N+](=O)[O-])OC2=O)c1
InChIInChI=1S/C18H14N2O6/c1-24-12-7-8-16(25-2)11(9-12)10-14-18(21)26-17(19-14)13-5-3-4-6-15(13)20(22)23/h3-10H,1-2H3/b14-10-
InChIKeyWQTZLWFCDMGCOB-UVTDQMKNSA-N
XLogP2.96
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648213
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312652
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 13080921
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6148042

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one (CID 6514059) is (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one is COc1ccc(OC)c(/C=C2\N=C(c3ccccc3[N+](=O)[O-])OC2=O)c1.
What is the InChIKey of (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is WQTZLWFCDMGCOB-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-24-12-7-8-16(25-2)11(9-12)10-14-18(21)26-17(19-14)13-5-3-4-6-15(13)20(22)23/h3-10H,1-2H3/b14-10-.
What are the key properties of (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 354.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6514059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).