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

C18H19NO4 — CID 867110

IUPAC[4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1
InChIInChI=1S/C18H19NO4/c1-12(20)22-15-9-7-13(8-10-15)11-16-18(21)23-17(19-16)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3/b16-11-
InChIKeyAXZJZYDAGWVMSD-WJDWOHSUSA-N
MW313.35 g/mol
LogP3.49
Rot. Bonds3

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

[4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 867110) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
PubChem CID867110
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1
InChIInChI=1S/C18H19NO4/c1-12(20)22-15-9-7-13(8-10-15)11-16-18(21)23-17(19-16)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3/b16-11-
InChIKeyAXZJZYDAGWVMSD-WJDWOHSUSA-N
XLogP3.49
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.49
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

(4Z)-2-cyclohexyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 818189
(4E)-2-cyclohexyl-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6368562
4-benzylidene-2-cyclohexyl-1,3-oxazol-5-one
CID 2839077
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
CID 6952318
(4E)-2-cyclopentyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935975
(4E)-2-cyclopentyl-4-[(3-ethyl-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937585
(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937753
(4E)-2-cyclopropyl-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936182
[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6383831
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935933
[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] acetate
CID 3089569

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (CID 867110) is [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1.
What is the InChIKey of [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is AXZJZYDAGWVMSD-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(20)22-15-9-7-13(8-10-15)11-16-18(21)23-17(19-16)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3/b16-11-.
What are the key properties of [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
[4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 313.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 867110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).