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

C20H18N2O5 — CID 19667631

IUPAC(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3ccccc3OC(C)C)C(=O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O5/c1-12(2)26-18-7-5-4-6-14(18)11-16-20(23)27-19(21-16)15-8-9-17(22(24)25)13(3)10-15/h4-12H,1-3H3/b16-11-
InChIKeyUTNHIUIRWAOTIU-WJDWOHSUSA-N
MW366.37 g/mol
LogP4.03
Rot. Bonds5

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

(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19667631) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19667631
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3ccccc3OC(C)C)C(=O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O5/c1-12(2)26-18-7-5-4-6-14(18)11-16-20(23)27-19(21-16)15-8-9-17(22(24)25)13(3)10-15/h4-12H,1-3H3/b16-11-
InChIKeyUTNHIUIRWAOTIU-WJDWOHSUSA-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

(4Z)-2-(4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662111
(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19667244
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667598
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313162
(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667641
(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667750
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667228
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673394
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6019057
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19667631) is (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccccc3OC(C)C)C(=O)O2)ccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is UTNHIUIRWAOTIU-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12(2)26-18-7-5-4-6-14(18)11-16-20(23)27-19(21-16)15-8-9-17(22(24)25)13(3)10-15/h4-12H,1-3H3/b16-11-.
What are the key properties of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-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-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19667631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).