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

C20H16N2O7 — CID 158259876

IUPAC[4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O7/c1-12-21-16(20(24)28-12)9-14-7-8-18(29-13(2)23)19(10-14)27-11-15-5-3-4-6-17(15)22(25)26/h3-10H,11H2,1-2H3/b16-9-
InChIKeyGHTCJGBQTLLAFH-SXGWCWSVSA-N
MW396.36 g/mol
LogP3.42
Rot. Bonds6

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

[4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate (PubChem CID 158259876) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate
PubChem CID158259876
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name[4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O7/c1-12-21-16(20(24)28-12)9-14-7-8-18(29-13(2)23)19(10-14)27-11-15-5-3-4-6-17(15)22(25)26/h3-10H,11H2,1-2H3/b16-9-
InChIKeyGHTCJGBQTLLAFH-SXGWCWSVSA-N
XLogP3.42
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 ≤ 53.42
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 [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]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-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate
CID 9052674
[2-ethoxy-4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4913334
[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673367
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673271
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate?
The IUPAC name of [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate (CID 158259876) is [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate?
The canonical SMILES for [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate is CC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate?
The InChIKey is GHTCJGBQTLLAFH-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-12-21-16(20(24)28-12)9-14-7-8-18(29-13(2)23)19(10-14)27-11-15-5-3-4-6-17(15)22(25)26/h3-10H,11H2,1-2H3/b16-9-.
What are the key properties of [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate?
[4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate has a molecular weight of 396.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate is sourced from PubChem (CID 158259876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).