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

C22H25NO4 — CID 124640704

IUPAC(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1OC
InChIInChI=1S/C22H25NO4/c1-25-18-4-3-13(9-19(18)26-2)8-17-20(24)27-21(23-17)22-10-14-5-15(11-22)7-16(6-14)12-22/h3-4,8-9,14-16H,5-7,10-12H2,1-2H3/b17-8+
InChIKeyCSFQXAVCFLOTTI-CAOOACKPSA-N
MW367.45 g/mol
LogP4.22
Rot. Bonds4

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

(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 124640704) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID124640704
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1OC
InChIInChI=1S/C22H25NO4/c1-25-18-4-3-13(9-19(18)26-2)8-17-20(24)27-21(23-17)22-10-14-5-15(11-22)7-16(6-14)12-22/h3-4,8-9,14-16H,5-7,10-12H2,1-2H3/b17-8+
InChIKeyCSFQXAVCFLOTTI-CAOOACKPSA-N
XLogP4.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.22
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-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6055253
(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
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
(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313796
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
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
2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 124640704) is (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1OC.
What is the InChIKey of (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CSFQXAVCFLOTTI-CAOOACKPSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-18-4-3-13(9-19(18)26-2)8-17-20(24)27-21(23-17)22-10-14-5-15(11-22)7-16(6-14)12-22/h3-4,8-9,14-16H,5-7,10-12H2,1-2H3/b17-8+.
What are the key properties of (4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 367.45 g/mol, XLogP of 4.22, 4 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-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 124640704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).