3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C21H27NO4 — CID 22118258

IUPAC3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)C2C=C(CO)CC2)CO1
InChIInChI=1S/C21H27NO4/c1-14-18(16-7-5-4-6-8-16)20(25)22(13-26-14)21(2,3)19(24)17-10-9-15(11-17)12-23/h4-8,11,17,19,23-24H,9-10,12-13H2,1-3H3
InChIKeyYMXHQOJEUINEGV-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.70
Rot. Bonds5

About 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 22118258) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID22118258
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)C2C=C(CO)CC2)CO1
InChIInChI=1S/C21H27NO4/c1-14-18(16-7-5-4-6-8-16)20(25)22(13-26-14)21(2,3)19(24)17-10-9-15(11-17)12-23/h4-8,11,17,19,23-24H,9-10,12-13H2,1-3H3
InChIKeyYMXHQOJEUINEGV-UHFFFAOYSA-N
XLogP2.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Hydroxymethyl)phenyl]-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122187187
5-(2-fluorophenyl)-3-[1-hydroxy-2-methyl-1-(2-methylphenyl)propan-2-yl]-6-methyl-2H-1,3-oxazin-4-one
CID 18795483
3-[3-hydroxy-2-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795498
5-(2-fluorophenyl)-3-[1-(4-fluorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-2H-1,3-oxazin-4-one
CID 18795508
3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one
CID 18795515
3-[1-(4-fluorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795521
3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795538
3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795542
3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795546
1-(3,5-difluorophenyl)-2-(2,3-dihydro-6-methyl-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropan-1-ol
CID 22118324
3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 22118255
3-[1-hydroxy-2-methyl-1-(2-methylphenyl)propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795473

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 22118258) is 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)C2C=C(CO)CC2)CO1.
What is the InChIKey of 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is YMXHQOJEUINEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-18(16-7-5-4-6-8-16)20(25)22(13-26-14)21(2,3)19(24)17-10-9-15(11-17)12-23/h4-8,11,17,19,23-24H,9-10,12-13H2,1-3H3.
What are the key properties of 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 357.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-1-[3-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 22118258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).