[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate

C24H16ClNO5 — CID 175547428

IUPAC[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C1=NC(=Cc2cccc(Oc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C24H16ClNO5/c1-15(27)29-22-11-10-17(25)14-20(22)23-26-21(24(28)31-23)13-16-6-5-9-19(12-16)30-18-7-3-2-4-8-18/h2-14H,1H3
InChIKeyHLDDANGJJWRXHG-UHFFFAOYSA-N
MW433.85 g/mol
LogP5.40
Rot. Bonds5

About [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate

[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate (PubChem CID 175547428) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate
PubChem CID175547428
Molecular FormulaC24H16ClNO5
Molecular Weight433.85 g/mol
Exact Mass433.07
IUPAC Name[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C1=NC(=Cc2cccc(Oc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C24H16ClNO5/c1-15(27)29-22-11-10-17(25)14-20(22)23-26-21(24(28)31-23)13-16-6-5-9-19(12-16)30-18-7-3-2-4-8-18/h2-14H,1H3
InChIKeyHLDDANGJJWRXHG-UHFFFAOYSA-N
XLogP5.40
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-acetyloxy-4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2376209
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
[3-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 9052597
[3-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6513235
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1080171
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 34086596
[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2301447
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate?
The IUPAC name of [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate (CID 175547428) is [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate?
The canonical SMILES for [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C1=NC(=Cc2cccc(Oc3ccccc3)c2)C(=O)O1.
What is the InChIKey of [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate?
The InChIKey is HLDDANGJJWRXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO5/c1-15(27)29-22-11-10-17(25)14-20(22)23-26-21(24(28)31-23)13-16-6-5-9-19(12-16)30-18-7-3-2-4-8-18/h2-14H,1H3.
What are the key properties of [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate?
[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate has a molecular weight of 433.85 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate is sourced from PubChem (CID 175547428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).