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

C14H11Cl2NO3 — CID 126085225

IUPAC(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)ON=C2C)cc1Cl
InChIInChI=1S/C14H11Cl2NO3/c1-3-4-19-13-11(15)6-9(7-12(13)16)5-10-8(2)17-20-14(10)18/h3,5-7H,1,4H2,2H3/b10-5-
InChIKeyIOKXHXYFZXJEDN-YHYXMXQVSA-N
MW312.15 g/mol
LogP3.87
Rot. Bonds4

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

(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 126085225) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID126085225
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)ON=C2C)cc1Cl
InChIInChI=1S/C14H11Cl2NO3/c1-3-4-19-13-11(15)6-9(7-12(13)16)5-10-8(2)17-20-14(10)18/h3,5-7H,1,4H2,2H3/b10-5-
InChIKeyIOKXHXYFZXJEDN-YHYXMXQVSA-N
XLogP3.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one with MolForge

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Related Compounds

(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 46500432
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 4068062
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087616
(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087962
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 126085225) is (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is C=CCOc1c(Cl)cc(/C=C2\C(=O)ON=C2C)cc1Cl.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is IOKXHXYFZXJEDN-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-3-4-19-13-11(15)6-9(7-12(13)16)5-10-8(2)17-20-14(10)18/h3,5-7H,1,4H2,2H3/b10-5-.
What are the key properties of (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 312.15 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 126085225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).