2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one

C21H18ClNO4 — CID 2875090

IUPAC2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1cc(C=C2N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC
InChIInChI=1S/C21H18ClNO4/c1-13(2)12-26-19-11-14(4-9-18(19)25-3)10-17-21(24)27-20(23-17)15-5-7-16(22)8-6-15/h4-11H,1,12H2,2-3H3
InChIKeyMYANYVFDJHRAGW-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.65
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one

2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2875090) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2875090
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1cc(C=C2N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC
InChIInChI=1S/C21H18ClNO4/c1-13(2)12-26-19-11-14(4-9-18(19)25-3)10-17-21(24)27-20(23-17)15-5-7-16(22)8-6-15/h4-11H,1,12H2,2-3H3
InChIKeyMYANYVFDJHRAGW-UHFFFAOYSA-N
XLogP4.65
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979146
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1353973
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047
(4Z)-2-(2-fluorophenyl)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1008525
[5-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1012578
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4688991
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
2-(4-tert-butylphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3602642
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19672856
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 2875090) is 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is C=C(C)COc1cc(C=C2N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is MYANYVFDJHRAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-13(2)12-26-19-11-14(4-9-18(19)25-3)10-17-21(24)27-20(23-17)15-5-7-16(22)8-6-15/h4-11H,1,12H2,2-3H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 383.83 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2875090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).