[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C20H16N2O7 — CID 7638295

IUPAC[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C20H16N2O7/c1-3-27-18-11-13(4-9-17(18)28-12(2)23)10-16-20(24)29-19(21-16)14-5-7-15(8-6-14)22(25)26/h4-11H,3H2,1-2H3/b16-10-
InChIKeyMDWYCKGYNDRONC-YBEGLDIGSA-N
MW396.36 g/mol
LogP3.26
Rot. Bonds6

About [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 7638295) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID7638295
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C20H16N2O7/c1-3-27-18-11-13(4-9-17(18)28-12(2)23)10-16-20(24)29-19(21-16)14-5-7-15(8-6-14)22(25)26/h4-11H,3H2,1-2H3/b16-10-
InChIKeyMDWYCKGYNDRONC-YBEGLDIGSA-N
XLogP3.26
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126202162
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 26475097
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126198811
[4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198889
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
[2-ethoxy-4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4913334
(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664807

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 7638295) is [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(C)=O.
What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is MDWYCKGYNDRONC-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-3-27-18-11-13(4-9-17(18)28-12(2)23)10-16-20(24)29-19(21-16)14-5-7-15(8-6-14)22(25)26/h4-11H,3H2,1-2H3/b16-10-.
What are the key properties of [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 396.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 7638295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).