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

C25H20N2O5 — CID 19673408

IUPAC(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3ccc(OCCc4ccccc4)cc3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O5/c1-17-7-10-20(16-23(17)27(29)30)24-26-22(25(28)32-24)15-19-8-11-21(12-9-19)31-14-13-18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b22-15-
InChIKeyRYCBEAZUGTYNER-JCMHNJIXSA-N
MW428.44 g/mol
LogP4.87
Rot. Bonds7

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

(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19673408) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19673408
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3ccc(OCCc4ccccc4)cc3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O5/c1-17-7-10-20(16-23(17)27(29)30)24-26-22(25(28)32-24)15-19-8-11-21(12-9-19)31-14-13-18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b22-15-
InChIKeyRYCBEAZUGTYNER-JCMHNJIXSA-N
XLogP4.87
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.87
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-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3615447
(4Z)-2-naphthalen-2-yl-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674861
(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667649
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673381
(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673066
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667405
2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 740518
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 5399606
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673167
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673394

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19673408) is (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3ccc(OCCc4ccccc4)cc3)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is RYCBEAZUGTYNER-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-17-7-10-20(16-23(17)27(29)30)24-26-22(25(28)32-24)15-19-8-11-21(12-9-19)31-14-13-18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b22-15-.
What are the key properties of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 428.44 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19673408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).