methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C20H15ClN2O8 — CID 19664676

IUPACmethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OC
InChIInChI=1S/C20H15ClN2O8/c1-28-16-8-11(6-14(21)18(16)30-10-17(24)29-2)7-15-20(25)31-19(22-15)12-4-3-5-13(9-12)23(26)27/h3-9H,10H2,1-2H3/b15-7-
InChIKeyGDQOSLUIMSZHBL-CHHVJCJISA-N
MW446.80 g/mol
LogP3.15
Rot. Bonds7

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

methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19664676) has the molecular formula C20H15ClN2O8 and a molecular weight of 446.80 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID19664676
Molecular FormulaC20H15ClN2O8
Molecular Weight446.80 g/mol
Exact Mass446.05
IUPAC Namemethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OC
InChIInChI=1S/C20H15ClN2O8/c1-28-16-8-11(6-14(21)18(16)30-10-17(24)29-2)7-15-20(25)31-19(22-15)12-4-3-5-13(9-12)23(26)27/h3-9H,10H2,1-2H3/b15-7-
InChIKeyGDQOSLUIMSZHBL-CHHVJCJISA-N
XLogP3.15
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.80
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414641
methyl 2-[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414640
ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 19662603
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674810
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670797
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668600
(4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 19664691
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664666
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672116
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2875456
ethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19664676) is methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OC.
What is the InChIKey of methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is GDQOSLUIMSZHBL-CHHVJCJISA-N. The full InChI is InChI=1S/C20H15ClN2O8/c1-28-16-8-11(6-14(21)18(16)30-10-17(24)29-2)7-15-20(25)31-19(22-15)12-4-3-5-13(9-12)23(26)27/h3-9H,10H2,1-2H3/b15-7-.
What are the key properties of methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 446.80 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).