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

C21H18Cl3NO4 — CID 19670040

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OCC
InChIInChI=1S/C21H18Cl3NO4/c1-3-7-28-19-16(24)8-12(10-18(19)27-4-2)9-17-21(26)29-20(25-17)14-6-5-13(22)11-15(14)23/h5-6,8-11H,3-4,7H2,1-2H3/b17-9-
InChIKeyQVOGEFYXKWBYJQ-MFOYZWKCSA-N
MW454.74 g/mol
LogP6.18
Rot. Bonds7

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

(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19670040) has the molecular formula C21H18Cl3NO4 and a molecular weight of 454.74 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID19670040
Molecular FormulaC21H18Cl3NO4
Molecular Weight454.74 g/mol
Exact Mass453.03
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OCC
InChIInChI=1S/C21H18Cl3NO4/c1-3-7-28-19-16(24)8-12(10-18(19)27-4-2)9-17-21(26)29-20(25-17)14-6-5-13(22)11-15(14)23/h5-6,8-11H,3-4,7H2,1-2H3/b17-9-
InChIKeyQVOGEFYXKWBYJQ-MFOYZWKCSA-N
XLogP6.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670168
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670351
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 19670380
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670399
(4Z)-4-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670236
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672414
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668632
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
(4Z)-4-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674140

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19670040) is (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is CCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is QVOGEFYXKWBYJQ-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18Cl3NO4/c1-3-7-28-19-16(24)8-12(10-18(19)27-4-2)9-17-21(26)29-20(25-17)14-6-5-13(22)11-15(14)23/h5-6,8-11H,3-4,7H2,1-2H3/b17-9-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 454.74 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).