[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C21H17ClN2O7 — CID 1100181

IUPAC[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C21H17ClN2O7/c1-4-29-18-9-13(7-15(22)19(18)30-12(3)25)8-16-21(26)31-20(23-16)14-6-5-11(2)17(10-14)24(27)28/h5-10H,4H2,1-3H3
InChIKeyJYIFQIIHKDJGTQ-UHFFFAOYSA-N
MW444.83 g/mol
LogP4.23
Rot. Bonds6

About [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 1100181) has the molecular formula C21H17ClN2O7 and a molecular weight of 444.83 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID1100181
Molecular FormulaC21H17ClN2O7
Molecular Weight444.83 g/mol
Exact Mass444.07
IUPAC Name[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C21H17ClN2O7/c1-4-29-18-9-13(7-15(22)19(18)30-12(3)25)8-16-21(26)31-20(23-16)14-6-5-11(2)17(10-14)24(27)28/h5-10H,4H2,1-3H3
InChIKeyJYIFQIIHKDJGTQ-UHFFFAOYSA-N
XLogP4.23
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 54.23
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-chloro-6-ethoxy-4-[[2-(4-methyl-3-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-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
(4Z)-4-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673149
[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] propanoate
CID 19662291
(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673221
(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673355
[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 1049065
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673374
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673489
[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673367
ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 19662603
[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19667364
(4Z)-4-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662521

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 1100181) is [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CCOc1cc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is JYIFQIIHKDJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7/c1-4-29-18-9-13(7-15(22)19(18)30-12(3)25)8-16-21(26)31-20(23-16)14-6-5-11(2)17(10-14)24(27)28/h5-10H,4H2,1-3H3.
What are the key properties of [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 444.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 1100181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).