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

C14H14ClNO4 — CID 839746

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OC
InChIInChI=1S/C14H14ClNO4/c1-4-19-12-7-9(6-11(15)13(12)18-3)5-10-8(2)16-20-14(10)17/h5-7H,4H2,1-3H3/b10-5-
InChIKeyBGWWDEUQDGBLLU-YHYXMXQVSA-N
MW295.72 g/mol
LogP3.06
Rot. Bonds4

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

(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 839746) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID839746
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OC
InChIInChI=1S/C14H14ClNO4/c1-4-19-12-7-9(6-11(15)13(12)18-3)5-10-8(2)16-20-14(10)17/h5-7H,4H2,1-3H3/b10-5-
InChIKeyBGWWDEUQDGBLLU-YHYXMXQVSA-N
XLogP3.06
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 4068062
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 46500432
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 126085225
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1222792
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 98471208
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087616
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 839746) is (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OC.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is BGWWDEUQDGBLLU-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-4-19-12-7-9(6-11(15)13(12)18-3)5-10-8(2)16-20-14(10)17/h5-7H,4H2,1-3H3/b10-5-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 295.72 g/mol, XLogP of 3.06, 4 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-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 839746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).