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

C21H22ClNO3 — CID 18795461

IUPAC3-[1-(3-chlorophenyl)-1-hydroxy-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)c2cccc(Cl)c2)CO1
InChIInChI=1S/C21H22ClNO3/c1-14-18(15-8-5-4-6-9-15)20(25)23(13-26-14)21(2,3)19(24)16-10-7-11-17(22)12-16/h4-12,19,24H,13H2,1-3H3
InChIKeyOKFNQYZQGDNUAR-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.40
Rot. Bonds4

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

3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795461) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795461
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name3-[1-(3-chlorophenyl)-1-hydroxy-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)c2cccc(Cl)c2)CO1
InChIInChI=1S/C21H22ClNO3/c1-14-18(15-8-5-4-6-9-15)20(25)23(13-26-14)21(2,3)19(24)16-10-7-11-17(22)12-16/h4-12,19,24H,13H2,1-3H3
InChIKeyOKFNQYZQGDNUAR-UHFFFAOYSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 18795461) is 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-(3-chlorophenyl)-1-hydroxy-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)c2cccc(Cl)c2)CO1.
What is the InChIKey of 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is OKFNQYZQGDNUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-14-18(15-8-5-4-6-9-15)20(25)23(13-26-14)21(2,3)19(24)16-10-7-11-17(22)12-16/h4-12,19,24H,13H2,1-3H3.
What are the key properties of 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 371.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).