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

C19H14Cl2N2O6 — CID 19672116

IUPAC(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1c(Cl)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C19H14Cl2N2O6/c1-3-28-17-14(21)6-10(8-16(17)27-2)7-15-19(24)29-18(22-15)12-9-11(23(25)26)4-5-13(12)20/h4-9H,3H2,1-2H3/b15-7-
InChIKeyPUSCTTKWCPGRLL-CHHVJCJISA-N
MW437.24 g/mol
LogP4.65
Rot. Bonds6

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

(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19672116) has the molecular formula C19H14Cl2N2O6 and a molecular weight of 437.24 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19672116
Molecular FormulaC19H14Cl2N2O6
Molecular Weight437.24 g/mol
Exact Mass436.02
IUPAC Name(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1c(Cl)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C19H14Cl2N2O6/c1-3-28-17-14(21)6-10(8-16(17)27-2)7-15-19(24)29-18(22-15)12-9-11(23(25)26)4-5-13(12)20/h4-9H,3H2,1-2H3/b15-7-
InChIKeyPUSCTTKWCPGRLL-CHHVJCJISA-N
XLogP4.65
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2875456
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672414
(4Z)-4-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672320
2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875238
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672298
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2204001
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672283
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19672252
2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3807424
(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664257
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667798
[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3119127

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 19672116) is (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is CCOc1c(Cl)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is PUSCTTKWCPGRLL-CHHVJCJISA-N. The full InChI is InChI=1S/C19H14Cl2N2O6/c1-3-28-17-14(21)6-10(8-16(17)27-2)7-15-19(24)29-18(22-15)12-9-11(23(25)26)4-5-13(12)20/h4-9H,3H2,1-2H3/b15-7-.
What are the key properties of (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 437.24 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).