(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

C19H14N2O5 — CID 6511335

IUPAC(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O5/c1-25-17-11-10-14(12-16(17)21(23)24)18-20-15(19(22)26-18)9-5-8-13-6-3-2-4-7-13/h2-12H,1H3/b8-5+,15-9-
InChIKeyPXGCMBWDVNHOCD-OTLSHVCWSA-N
MW350.33 g/mol
LogP3.50
Rot. Bonds5

About (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one

(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 6511335) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
PubChem CID6511335
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O5/c1-25-17-11-10-14(12-16(17)21(23)24)18-20-15(19(22)26-18)9-5-8-13-6-3-2-4-7-13/h2-12H,1H3/b8-5+,15-9-
InChIKeyPXGCMBWDVNHOCD-OTLSHVCWSA-N
XLogP3.50
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.50
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

(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4E)-2-naphthalen-2-yl-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 794023
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1099786
(4Z)-2-(3-fluorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6009501

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one (CID 6511335) is (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\C=C\c3ccccc3)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is PXGCMBWDVNHOCD-OTLSHVCWSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-25-17-11-10-14(12-16(17)21(23)24)18-20-15(19(22)26-18)9-5-8-13-6-3-2-4-7-13/h2-12H,1H3/b8-5+,15-9-.
What are the key properties of (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 350.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).