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

C22H24ClNO3 — CID 18795484

IUPAC3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)Cc2cccc(Cl)c2)CO1
InChIInChI=1S/C22H24ClNO3/c1-15-20(17-9-5-4-6-10-17)21(26)24(14-27-15)22(2,3)19(25)13-16-8-7-11-18(23)12-16/h4-12,19,25H,13-14H2,1-3H3
InChIKeyKQCIMKRYWUGBRK-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.27
Rot. Bonds5

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

3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795484) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795484
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)Cc2cccc(Cl)c2)CO1
InChIInChI=1S/C22H24ClNO3/c1-15-20(17-9-5-4-6-10-17)21(26)24(14-27-15)22(2,3)19(25)13-16-8-7-11-18(23)12-16/h4-12,19,25H,13-14H2,1-3H3
InChIKeyKQCIMKRYWUGBRK-UHFFFAOYSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 18795484) is 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)Cc2cccc(Cl)c2)CO1.
What is the InChIKey of 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is KQCIMKRYWUGBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-15-20(17-9-5-4-6-10-17)21(26)24(14-27-15)22(2,3)19(25)13-16-8-7-11-18(23)12-16/h4-12,19,25H,13-14H2,1-3H3.
What are the key properties of 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 385.89 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-3-hydroxy-2-methylbutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).