4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C19H23NO3 — CID 89062412

IUPAC4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3=NOC(C)C3)C2=O)c(C)c1
InChIInChI=1S/C19H23NO3/c1-10-5-11(2)17(12(3)6-10)18-16(21)9-14(19(18)22)8-15-7-13(4)23-20-15/h5-6,13-14,18H,7-9H2,1-4H3
InChIKeyOWLNZZQTMZYZHC-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.41
Rot. Bonds3

About 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 89062412) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID89062412
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3=NOC(C)C3)C2=O)c(C)c1
InChIInChI=1S/C19H23NO3/c1-10-5-11(2)17(12(3)6-10)18-16(21)9-14(19(18)22)8-15-7-13(4)23-20-15/h5-6,13-14,18H,7-9H2,1-4H3
InChIKeyOWLNZZQTMZYZHC-UHFFFAOYSA-N
XLogP3.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione with MolForge

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Related Compounds

2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 54546894
Methyl 5-methyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005221
(3aS,8aS)-3-(2,4,6-trimethylphenyl)-3a,4,5,6,7,8a-hexahydrocyclohepta[d][1,2]oxazol-8-one
CID 168341686
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 178410858
Wdmjssmfwjcanu-abaiwwiysa-
CID 10562093
7-Methyl-3-(2,4,6-trimethylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10660811
5,5-Dimethyl-3-(2,4,6-trimethylphenyl)-1,2-oxazol-4-one
CID 13551906
Ggyxmogwbvaael-abaiwwiysa-
CID 21670304
(3aS,6aR)-2-(2,6-diethyl-4-methylphenyl)-5-methoxyimino-3a,4,6,6a-tetrahydropentalene-1,3-dione
CID 46216311
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 54461729
3-(3,4-Dimethylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 57581046
4-[(2-Methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481512

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 89062412) is 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3=NOC(C)C3)C2=O)c(C)c1.
What is the InChIKey of 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is OWLNZZQTMZYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-10-5-11(2)17(12(3)6-10)18-16(21)9-14(19(18)22)8-15-7-13(4)23-20-15/h5-6,13-14,18H,7-9H2,1-4H3.
What are the key properties of 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 313.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 89062412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).