benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

C22H28ClNO3 — CID 143755585

IUPACbenzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(Cl)cc1)N1CCC(CC(C)(C)O)OC1=O.c1ccccc1
InChIInChI=1S/C16H22ClNO3.C6H6/c1-11(12-4-6-13(17)7-5-12)18-9-8-14(21-15(18)19)10-16(2,3)20;1-2-4-6-5-3-1/h4-7,11,14,20H,8-10H2,1-3H3;1-6H
InChIKeyOKSPVHPYMPHHJD-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.46
Rot. Bonds4

About benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 143755585) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Namebenzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID143755585
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Namebenzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(Cl)cc1)N1CCC(CC(C)(C)O)OC1=O.c1ccccc1
InChIInChI=1S/C16H22ClNO3.C6H6/c1-11(12-4-6-13(17)7-5-12)18-9-8-14(21-15(18)19)10-16(2,3)20;1-2-4-6-5-3-1/h4-7,11,14,20H,8-10H2,1-3H3;1-6H
InChIKeyOKSPVHPYMPHHJD-UHFFFAOYSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 143755585) is benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is CC(c1ccc(Cl)cc1)N1CCC(CC(C)(C)O)OC1=O.c1ccccc1.
What is the InChIKey of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is OKSPVHPYMPHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3.C6H6/c1-11(12-4-6-13(17)7-5-12)18-9-8-14(21-15(18)19)10-16(2,3)20;1-2-4-6-5-3-1/h4-7,11,14,20H,8-10H2,1-3H3;1-6H.
What are the key properties of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 389.92 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 143755585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).