(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C22H19ClN2O6 — CID 19666787

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1OCC
InChIInChI=1S/C22H19ClN2O6/c1-4-9-30-20-16(23)10-14(12-19(20)29-5-2)11-17-22(26)31-21(24-17)15-7-6-8-18(13(15)3)25(27)28/h4,6-8,10-12H,1,5,9H2,2-3H3/b17-11-
InChIKeyWEXNFGUFMMZXIS-BOPFTXTBSA-N
MW442.86 g/mol
LogP4.86
Rot. Bonds8

About (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666787) has the molecular formula C22H19ClN2O6 and a molecular weight of 442.86 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19666787
Molecular FormulaC22H19ClN2O6
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1OCC
InChIInChI=1S/C22H19ClN2O6/c1-4-9-30-20-16(23)10-14(12-19(20)29-5-2)11-17-22(26)31-21(24-17)15-7-6-8-18(13(15)3)25(27)28/h4,6-8,10-12H,1,5,9H2,2-3H3/b17-11-
InChIKeyWEXNFGUFMMZXIS-BOPFTXTBSA-N
XLogP4.86
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666777
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666767
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664828
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666971
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666949
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666865
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667001
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666890
(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664257
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672414

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666787) is (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is C=CCOc1c(Cl)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is WEXNFGUFMMZXIS-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H19ClN2O6/c1-4-9-30-20-16(23)10-14(12-19(20)29-5-2)11-17-22(26)31-21(24-17)15-7-6-8-18(13(15)3)25(27)28/h4,6-8,10-12H,1,5,9H2,2-3H3/b17-11-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 442.86 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).