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

C24H23NO7 — CID 6737568

IUPAC[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCCCOc1ccc(C2=NC(=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C(=O)O2)cc1
InChIInChI=1S/C24H23NO7/c1-4-5-12-29-19-9-7-18(8-10-19)23-25-20(24(28)32-23)13-17-6-11-21(30-15(2)26)22(14-17)31-16(3)27/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeySDVSSSOIXYEVHT-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.06
Rot. Bonds8

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

[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 6737568) has the molecular formula C24H23NO7 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID6737568
Molecular FormulaC24H23NO7
Molecular Weight437.45 g/mol
Exact Mass437.15
IUPAC Name[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCCCOc1ccc(C2=NC(=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C(=O)O2)cc1
InChIInChI=1S/C24H23NO7/c1-4-5-12-29-19-9-7-18(8-10-19)23-25-20(24(28)32-23)13-17-6-11-21(30-15(2)26)22(14-17)31-16(3)27/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeySDVSSSOIXYEVHT-UHFFFAOYSA-N
XLogP4.06
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 26475097
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126012478
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
[2-acetyloxy-4-[(Z)-[2-(3,4-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6065342
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 6737568) is [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CCCCOc1ccc(C2=NC(=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C(=O)O2)cc1.
What is the InChIKey of [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is SDVSSSOIXYEVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7/c1-4-5-12-29-19-9-7-18(8-10-19)23-25-20(24(28)32-23)13-17-6-11-21(30-15(2)26)22(14-17)31-16(3)27/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 437.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6737568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).