(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one

C14H14ClNO5 — CID 96882215

IUPAC(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2\C(=O)ON=C2CCl)cc(OC)c1OC
InChIInChI=1S/C14H14ClNO5/c1-18-11-5-8(6-12(19-2)13(11)20-3)4-9-10(7-15)16-21-14(9)17/h4-6H,7H2,1-3H3/b9-4-
InChIKeyWCZKZWNDBBGXNZ-WTKPLQERSA-N
MW311.72 g/mol
LogP2.25
Rot. Bonds5

About (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one

(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 96882215) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID96882215
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2\C(=O)ON=C2CCl)cc(OC)c1OC
InChIInChI=1S/C14H14ClNO5/c1-18-11-5-8(6-12(19-2)13(11)20-3)4-9-10(7-15)16-21-14(9)17/h4-6H,7H2,1-3H3/b9-4-
InChIKeyWCZKZWNDBBGXNZ-WTKPLQERSA-N
XLogP2.25
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135875759
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 46500432
(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 51063654
(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 25220202
3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one
CID 53407389
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357
(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-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
4-(diethylaminomethylidene)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-one
CID 70460908
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 96882215) is (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one is COc1cc(/C=C2\C(=O)ON=C2CCl)cc(OC)c1OC.
What is the InChIKey of (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is WCZKZWNDBBGXNZ-WTKPLQERSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-18-11-5-8(6-12(19-2)13(11)20-3)4-9-10(7-15)16-21-14(9)17/h4-6H,7H2,1-3H3/b9-4-.
What are the key properties of (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one?
(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 311.72 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 96882215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).