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

C18H13NO4 — CID 570246

IUPAC[4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C18H13NO4/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/h2-11H,1H3
InChIKeyQEUQVGFKMXYPPU-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.96
Rot. Bonds3

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

[4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 570246) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
PubChem CID570246
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C18H13NO4/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/h2-11H,1H3
InChIKeyQEUQVGFKMXYPPU-UHFFFAOYSA-N
XLogP2.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.96
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)-4-((3-(Acetyloxy)-4-methoxyphenyl)methylene)-2-methyl-5(4H)-oxazolone
CID 5363971
Acetic acid 2-methoxy-4-(5-oxo-2-phenyl-oxazol-4-ylidenemethyl)-phenyl ester
CID 695240
4-(4-Methoxybenzylidene)-2-phenyl-2-oxazolin-5-one
CID 689546
5(4H)-Oxazolone, 4-[(4-methoxyphenyl)methylene]-2-methyl-
CID 1550410
4-(2,5-Dimethoxy-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 689700
(Z)-2-(tert-butyl)-4-(2-methoxybenzylidene)oxazol-5(4H)-one
CID 18558861
4-(4-Methoxy-benzylidene)-2-p-tolyl-4H-oxazol-5-one
CID 5411269
4-(4-Benzyloxy-3-methoxy-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 1520953
4-(2-Methoxybenzylidene)-2-phenyloxazol-5(4H)-one
CID 708904
(Z)-4-(2-Methoxybenzylidene)-2-phenyloxazol-5(4H)-one
CID 708905
4-(2,4-Dimethoxybenzylidene)-2-phenyl-2-oxazolin-5-one
CID 738743
4-(2-Methoxy-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 244700

Frequently Asked Questions

What is the IUPAC name of [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (CID 570246) is [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is QEUQVGFKMXYPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/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/h2-11H,1H3.
What are the key properties of [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
[4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 307.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 570246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).