4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C16H18N2O4 — CID 10286324

IUPAC4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(C2=NOC(C(=O)N3C(=O)OCC3(C)C)C2)cc1
InChIInChI=1S/C16H18N2O4/c1-10-4-6-11(7-5-10)12-8-13(22-17-12)14(19)18-15(20)21-9-16(18,2)3/h4-7,13H,8-9H2,1-3H3
InChIKeyRUPDDPDNCOUAIQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.25
Rot. Bonds2

About 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 10286324) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID10286324
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(C2=NOC(C(=O)N3C(=O)OCC3(C)C)C2)cc1
InChIInChI=1S/C16H18N2O4/c1-10-4-6-11(7-5-10)12-8-13(22-17-12)14(19)18-15(20)21-9-16(18,2)3/h4-7,13H,8-9H2,1-3H3
InChIKeyRUPDDPDNCOUAIQ-UHFFFAOYSA-N
XLogP2.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 10149601
3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10171601
4,4-Diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10236800
(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 15537175
(4S)-4-benzyl-3-[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911581
(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911622
3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4,4-diphenyl-1,3-oxazolidin-2-one
CID 139947551
4,4-Dibenzyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139947558
3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4,4-di(propan-2-yl)-1,3-oxazolidin-2-one
CID 139947563
3-[3-(4-Fluorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139985376
3-[3-(4-Fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139985381
Oxazoliden-2-one, N-[(3-mesityl-4-methyl-2-isoxazoline)-5-carbonyl]-, (E)-
CID 608760

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 10286324) is 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is Cc1ccc(C2=NOC(C(=O)N3C(=O)OCC3(C)C)C2)cc1.
What is the InChIKey of 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is RUPDDPDNCOUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-4-6-11(7-5-10)12-8-13(22-17-12)14(19)18-15(20)21-9-16(18,2)3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 302.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10286324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).