2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one

C20H30N2O2 — CID 42631284

IUPAC2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one
SMILESCCCCC(CCCC)N1N=C(c2ccc(CC)cc2)OCC1=O
InChIInChI=1S/C20H30N2O2/c1-4-7-9-18(10-8-5-2)22-19(23)15-24-20(21-22)17-13-11-16(6-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3
InChIKeyKZFGKUKDDYOWLB-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.52
Rot. Bonds9

About 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one

2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one (PubChem CID 42631284) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one
PubChem CID42631284
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one
SMILESCCCCC(CCCC)N1N=C(c2ccc(CC)cc2)OCC1=O
InChIInChI=1S/C20H30N2O2/c1-4-7-9-18(10-8-5-2)22-19(23)15-24-20(21-22)17-13-11-16(6-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3
InChIKeyKZFGKUKDDYOWLB-UHFFFAOYSA-N
XLogP4.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one (CID 42631284) is 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one is CCCCC(CCCC)N1N=C(c2ccc(CC)cc2)OCC1=O.
What is the InChIKey of 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one?
The InChIKey is KZFGKUKDDYOWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-4-7-9-18(10-8-5-2)22-19(23)15-24-20(21-22)17-13-11-16(6-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3.
What are the key properties of 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one?
2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one has a molecular weight of 330.47 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-nonan-5-yl-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 42631284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).