(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one

C20H21NO2 — CID 6373995

IUPAC(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
SMILESO=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C/c1ccccc1
InChIInChI=1S/C20H21NO2/c22-18-17(9-13-4-2-1-3-5-13)21-19(23-18)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,9,14-16H,6-8,10-12H2/b17-9+
InChIKeyVYMQQCVHZWUDCW-RQZCQDPDSA-N
MW307.39 g/mol
LogP4.20
Rot. Bonds2

About (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one

(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one (PubChem CID 6373995) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
PubChem CID6373995
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
SMILESO=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C/c1ccccc1
InChIInChI=1S/C20H21NO2/c22-18-17(9-13-4-2-1-3-5-13)21-19(23-18)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,9,14-16H,6-8,10-12H2/b17-9+
InChIKeyVYMQQCVHZWUDCW-RQZCQDPDSA-N
XLogP4.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one (CID 6373995) is (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one is O=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C/c1ccccc1.
What is the InChIKey of (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one?
The InChIKey is VYMQQCVHZWUDCW-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H21NO2/c22-18-17(9-13-4-2-1-3-5-13)21-19(23-18)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,9,14-16H,6-8,10-12H2/b17-9+.
What are the key properties of (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one?
(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one has a molecular weight of 307.39 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one is sourced from PubChem (CID 6373995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).