ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C20H15ClN2O7 — CID 19662598

IUPACethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c1
InChIInChI=1S/C20H15ClN2O7/c1-2-28-18(24)11-29-14-5-3-4-12(8-14)9-16-20(25)30-19(22-16)13-6-7-15(21)17(10-13)23(26)27/h3-10H,2,11H2,1H3/b16-9-
InChIKeyIZBUFKPLHHALDG-SXGWCWSVSA-N
MW430.80 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19662598) has the molecular formula C20H15ClN2O7 and a molecular weight of 430.80 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID19662598
Molecular FormulaC20H15ClN2O7
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Nameethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c1
InChIInChI=1S/C20H15ClN2O7/c1-2-28-18(24)11-29-14-5-3-4-12(8-14)9-16-20(25)30-19(22-16)13-6-7-15(21)17(10-13)23(26)27/h3-10H,2,11H2,1H3/b16-9-
InChIKeyIZBUFKPLHHALDG-SXGWCWSVSA-N
XLogP3.53
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.53
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'}

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Related Compounds

ethyl 2-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19662602
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-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662474
[3-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19673110
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19662262
2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3284389
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] propanoate
CID 19662291
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
CID 6515394
2-(4-chloro-3-nitrophenyl)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4314697
(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19662598) is ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c1.
What is the InChIKey of ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is IZBUFKPLHHALDG-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H15ClN2O7/c1-2-28-18(24)11-29-14-5-3-4-12(8-14)9-16-20(25)30-19(22-16)13-6-7-15(21)17(10-13)23(26)27/h3-10H,2,11H2,1H3/b16-9-.
What are the key properties of ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 430.80 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19662598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).