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

C20H18N2O5 — CID 19673394

IUPAC(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccc(OC(C)C)c3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O5/c1-12(2)26-16-6-4-5-14(9-16)10-17-20(23)27-19(21-17)15-8-7-13(3)18(11-15)22(24)25/h4-12H,1-3H3/b17-10-
InChIKeyCVVYICGSOFNVKM-YVLHZVERSA-N
MW366.37 g/mol
LogP4.03
Rot. Bonds5

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

(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19673394) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19673394
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccc(OC(C)C)c3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O5/c1-12(2)26-16-6-4-5-14(9-16)10-17-20(23)27-19(21-17)15-8-7-13(3)18(11-15)22(24)25/h4-12H,1-3H3/b17-10-
InChIKeyCVVYICGSOFNVKM-YVLHZVERSA-N
XLogP4.03
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.03
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

[3-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19673110
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667294
4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3615447
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673066
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19673408
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667478

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19673394) is (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3cccc(OC(C)C)c3)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CVVYICGSOFNVKM-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12(2)26-16-6-4-5-14(9-16)10-17-20(23)27-19(21-17)15-8-7-13(3)18(11-15)22(24)25/h4-12H,1-3H3/b17-10-.
What are the key properties of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 366.37 g/mol, XLogP of 4.03, 5 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-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19673394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).