(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one

C26H30N2O7 — CID 136846535

IUPAC(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(O)cc2)=N/C1=C/c1ccc(N2CCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C26H30N2O7/c29-23-7-3-21(4-8-23)25-27-24(26(30)35-25)19-20-1-5-22(6-2-20)28-9-11-31-13-15-33-17-18-34-16-14-32-12-10-28/h1-8,19,29H,9-18H2/b24-19+
InChIKeyCEICXGVGQSWZSE-LYBHJNIJSA-N
MW482.53 g/mol
LogP2.62
Rot. Bonds3

About (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 136846535) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID136846535
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(O)cc2)=N/C1=C/c1ccc(N2CCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C26H30N2O7/c29-23-7-3-21(4-8-23)25-27-24(26(30)35-25)19-20-1-5-22(6-2-20)28-9-11-31-13-15-33-17-18-34-16-14-32-12-10-28/h1-8,19,29H,9-18H2/b24-19+
InChIKeyCEICXGVGQSWZSE-LYBHJNIJSA-N
XLogP2.62
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9313372
(4Z)-2-(3-chlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312954
(4Z)-2-(2,4-dichlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312801
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
4-[(4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1H-imidazol-5-one
CID 135444044
4-[(E)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 2480120
(4E)-4-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2316551
(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 93030798
(4E)-4-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5292750
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
4-[(4-aminophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71414757

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one (CID 136846535) is (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(O)cc2)=N/C1=C/c1ccc(N2CCOCCOCCOCCOCC2)cc1.
What is the InChIKey of (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is CEICXGVGQSWZSE-LYBHJNIJSA-N. The full InChI is InChI=1S/C26H30N2O7/c29-23-7-3-21(4-8-23)25-27-24(26(30)35-25)19-20-1-5-22(6-2-20)28-9-11-31-13-15-33-17-18-34-16-14-32-12-10-28/h1-8,19,29H,9-18H2/b24-19+.
What are the key properties of (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 482.53 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 136846535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).