(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C18H14N2O6 — CID 2170699

IUPAC(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14N2O6/c1-2-25-15-10-11(9-14(17(15)21)20(23)24)8-13-16(19-26-18(13)22)12-6-4-3-5-7-12/h3-10,21H,2H2,1H3/b13-8-
InChIKeyFDVGCEOMGZKPAL-JYRVWZFOSA-N
MW354.32 g/mol
LogP3.04
Rot. Bonds5

About (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 2170699) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID2170699
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14N2O6/c1-2-25-15-10-11(9-14(17(15)21)20(23)24)8-13-16(19-26-18(13)22)12-6-4-3-5-7-12/h3-10,21H,2H2,1H3/b13-8-
InChIKeyFDVGCEOMGZKPAL-JYRVWZFOSA-N
XLogP3.04
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2938970
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126089017
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2933283
2-ethoxy-6-nitro-4-(phenyliminomethyl)phenol
CID 137059464
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088336
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126093737
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085483
(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342802
(4E)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342801

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 2170699) is (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is FDVGCEOMGZKPAL-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-2-25-15-10-11(9-14(17(15)21)20(23)24)8-13-16(19-26-18(13)22)12-6-4-3-5-7-12/h3-10,21H,2H2,1H3/b13-8-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 354.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2170699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).