(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C23H27NO4 — CID 6055253

IUPAC(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1OC
InChIInChI=1S/C23H27NO4/c1-3-27-19-5-4-14(10-20(19)26-2)9-18-21(25)28-22(24-18)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3/b18-9+
InChIKeyRXLYMOASXBEEKX-GIJQJNRQSA-N
MW381.47 g/mol
LogP4.61
Rot. Bonds5

About (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6055253) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6055253
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1OC
InChIInChI=1S/C23H27NO4/c1-3-27-19-5-4-14(10-20(19)26-2)9-18-21(25)28-22(24-18)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3/b18-9+
InChIKeyRXLYMOASXBEEKX-GIJQJNRQSA-N
XLogP4.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 124640704
(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
CID 6373995
(4Z)-2-(1-adamantyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 35722161
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3735197
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1389478
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 6376879
methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 3922089
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6055253) is (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1OC.
What is the InChIKey of (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RXLYMOASXBEEKX-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-27-19-5-4-14(10-20(19)26-2)9-18-21(25)28-22(24-18)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3/b18-9+.
What are the key properties of (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 381.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6055253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).