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

C21H16Cl2N2O8 — CID 19662603

IUPACethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC
InChIInChI=1S/C21H16Cl2N2O8/c1-3-31-18(26)10-32-19-14(23)6-11(8-17(19)30-2)7-15-21(27)33-20(24-15)12-4-5-13(22)16(9-12)25(28)29/h4-9H,3,10H2,1-2H3/b15-7-
InChIKeySEFUZGHNKBSZSK-CHHVJCJISA-N
MW495.27 g/mol
LogP4.20
Rot. Bonds8

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

ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 19662603) has the molecular formula C21H16Cl2N2O8 and a molecular weight of 495.27 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID19662603
Molecular FormulaC21H16Cl2N2O8
Molecular Weight495.27 g/mol
Exact Mass494.03
IUPAC Nameethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC
InChIInChI=1S/C21H16Cl2N2O8/c1-3-31-18(26)10-32-19-14(23)6-11(8-17(19)30-2)7-15-21(27)33-20(24-15)12-4-5-13(22)16(9-12)25(28)29/h4-9H,3,10H2,1-2H3/b15-7-
InChIKeySEFUZGHNKBSZSK-CHHVJCJISA-N
XLogP4.20
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.27
LogP ≤ 54.20
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'}

Analyze ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]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

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-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119
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-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662327
[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-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
methyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664676
[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
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1353973
(4Z)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 19662603) is ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is SEFUZGHNKBSZSK-CHHVJCJISA-N. The full InChI is InChI=1S/C21H16Cl2N2O8/c1-3-31-18(26)10-32-19-14(23)6-11(8-17(19)30-2)7-15-21(27)33-20(24-15)12-4-5-13(22)16(9-12)25(28)29/h4-9H,3,10H2,1-2H3/b15-7-.
What are the key properties of ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 495.27 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 19662603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).