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

C21H17ClN2O6 — CID 19664828

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC
InChIInChI=1S/C21H17ClN2O6/c1-3-9-29-19-16(22)10-13(12-18(19)28-4-2)11-17-21(25)30-20(23-17)14-5-7-15(8-6-14)24(26)27/h3,5-8,10-12H,1,4,9H2,2H3/b17-11-
InChIKeyPRYORWLLTIYEFD-BOPFTXTBSA-N
MW428.83 g/mol
LogP4.56
Rot. Bonds8

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

(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19664828) has the molecular formula C21H17ClN2O6 and a molecular weight of 428.83 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19664828
Molecular FormulaC21H17ClN2O6
Molecular Weight428.83 g/mol
Exact Mass428.08
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC
InChIInChI=1S/C21H17ClN2O6/c1-3-9-29-19-16(22)10-13(12-18(19)28-4-2)11-17-21(25)30-20(23-17)14-5-7-15(8-6-14)24(26)27/h3,5-8,10-12H,1,4,9H2,2H3/b17-11-
InChIKeyPRYORWLLTIYEFD-BOPFTXTBSA-N
XLogP4.56
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.56
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-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665112
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665145
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
4-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 73325273
(4Z)-4-[[3-chloro-5-ethoxy-4-[(2-iodophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665045
(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)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664826
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666787
(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664807
(4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 6516995
4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 4297588
(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-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19664828) is (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is PRYORWLLTIYEFD-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H17ClN2O6/c1-3-9-29-19-16(22)10-13(12-18(19)28-4-2)11-17-21(25)30-20(23-17)14-5-7-15(8-6-14)24(26)27/h3,5-8,10-12H,1,4,9H2,2H3/b17-11-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 428.83 g/mol, XLogP of 4.56, 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-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).