[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C18H12ClNO4 — CID 3089569

IUPAC[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1
InChIInChI=1S/C18H12ClNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3
InChIKeyHDHKYQDUYVGESN-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.61
Rot. Bonds3

About [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 3089569) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID3089569
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1
InChIInChI=1S/C18H12ClNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3
InChIKeyHDHKYQDUYVGESN-UHFFFAOYSA-N
XLogP3.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 740152
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 3579518
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875248
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 21216667
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19673948
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chlorophenyl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 3876449
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586
[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6383831
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664071
[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 19669046

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 3089569) is [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1.
What is the InChIKey of [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is HDHKYQDUYVGESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3.
What are the key properties of [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 341.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 3089569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).