(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one

C20H18N2O5 — CID 9312972

IUPAC(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccccc1C1=N/C(=C\c2ccc(CC)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C20H18N2O5/c1-3-14-10-9-13(12-17(14)22(24)25)11-16-20(23)27-19(21-16)15-7-5-6-8-18(15)26-4-2/h5-12H,3-4H2,1-2H3/b16-11-
InChIKeyRNCGKGSZAVMDKN-WJDWOHSUSA-N
MW366.37 g/mol
LogP3.90
Rot. Bonds6

About (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 9312972) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID9312972
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccccc1C1=N/C(=C\c2ccc(CC)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C20H18N2O5/c1-3-14-10-9-13(12-17(14)22(24)25)11-16-20(23)27-19(21-16)15-7-5-6-8-18(15)26-4-2/h5-12H,3-4H2,1-2H3/b16-11-
InChIKeyRNCGKGSZAVMDKN-WJDWOHSUSA-N
XLogP3.90
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.90
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-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6148042
(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 8023054
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052142
methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667133
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 9312972) is (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccccc1C1=N/C(=C\c2ccc(CC)c([N+](=O)[O-])c2)C(=O)O1.
What is the InChIKey of (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RNCGKGSZAVMDKN-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-14-10-9-13(12-17(14)22(24)25)11-16-20(23)27-19(21-16)15-7-5-6-8-18(15)26-4-2/h5-12H,3-4H2,1-2H3/b16-11-.
What are the key properties of (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 366.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9312972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).