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

C20H16N2O5 — CID 19667294

IUPAC(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1cccc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)c1
InChIInChI=1S/C20H16N2O5/c1-3-9-26-16-6-4-5-14(11-16)12-17-20(23)27-19(21-17)15-7-8-18(22(24)25)13(2)10-15/h3-8,10-12H,1,9H2,2H3/b17-12-
InChIKeyKAVDNKUCXAWLNJ-ATVHPVEESA-N
MW364.36 g/mol
LogP3.81
Rot. Bonds6

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

(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19667294) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19667294
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1cccc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)c1
InChIInChI=1S/C20H16N2O5/c1-3-9-26-16-6-4-5-14(11-16)12-17-20(23)27-19(21-17)15-7-8-18(22(24)25)13(2)10-15/h3-8,10-12H,1,9H2,2H3/b17-12-
InChIKeyKAVDNKUCXAWLNJ-ATVHPVEESA-N
XLogP3.81
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667445
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667478
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672599
(4Z)-2-naphthalen-2-yl-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199434
2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875207
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673394
[3-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19673110
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6212811
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667405
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667395

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19667294) is (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1cccc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)c1.
What is the InChIKey of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KAVDNKUCXAWLNJ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H16N2O5/c1-3-9-26-16-6-4-5-14(11-16)12-17-20(23)27-19(21-17)15-7-8-18(22(24)25)13(2)10-15/h3-8,10-12H,1,9H2,2H3/b17-12-.
What are the key properties of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 364.36 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19667294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).