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

C20H16ClNO3 — CID 2875248

IUPAC2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1
InChIInChI=1S/C20H16ClNO3/c1-13(2)12-24-15-9-7-14(8-10-15)11-18-20(23)25-19(22-18)16-5-3-4-6-17(16)21/h3-11H,1,12H2,2H3
InChIKeyOBQADRAIPMXXMQ-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.64
Rot. Bonds5

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

2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2875248) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2875248
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESC=C(C)COc1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1
InChIInChI=1S/C20H16ClNO3/c1-13(2)12-24-15-9-7-14(8-10-15)11-18-20(23)25-19(22-18)16-5-3-4-6-17(16)21/h3-11H,1,12H2,2H3
InChIKeyOBQADRAIPMXXMQ-UHFFFAOYSA-N
XLogP4.64
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19672856
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664071
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19664233
(4Z)-2-(2-chlorophenyl)-4-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664060
2-(2-chlorophenyl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 3876449
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664161
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669436
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 3579518

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 2875248) is 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is C=C(C)COc1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is OBQADRAIPMXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-13(2)12-24-15-9-7-14(8-10-15)11-18-20(23)25-19(22-18)16-5-3-4-6-17(16)21/h3-11H,1,12H2,2H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?
2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 353.81 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2875248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).