6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one

C21H29NO3 — CID 18795529

IUPAC6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one
SMILESCCCCCCC(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H29NO3/c1-5-6-7-11-14-18(23)21(3,4)22-15-25-16(2)19(20(22)24)17-12-9-8-10-13-17/h8-10,12-13H,5-7,11,14-15H2,1-4H3
InChIKeyGFSDGMZFBJVEHK-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.55
Rot. Bonds8

About 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one

6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795529) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795529
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one
SMILESCCCCCCC(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H29NO3/c1-5-6-7-11-14-18(23)21(3,4)22-15-25-16(2)19(20(22)24)17-12-9-8-10-13-17/h8-10,12-13H,5-7,11,14-15H2,1-4H3
InChIKeyGFSDGMZFBJVEHK-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one (CID 18795529) is 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one is CCCCCCC(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O.
What is the InChIKey of 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is GFSDGMZFBJVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-5-6-7-11-14-18(23)21(3,4)22-15-25-16(2)19(20(22)24)17-12-9-8-10-13-17/h8-10,12-13H,5-7,11,14-15H2,1-4H3.
What are the key properties of 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one?
6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 343.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methyl-3-oxononan-2-yl)-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).