2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one

C34H44N2O4 — CID 3480833

IUPAC2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
SMILESCCCCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCCCC)oc(=O)c4c3)cc2c(=O)o1
InChIInChI=1S/C34H44N2O4/c1-3-5-7-9-11-13-15-17-31-35-29-21-19-25(23-27(29)33(37)39-31)26-20-22-30-28(24-26)34(38)40-32(36-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeyODENFJLIAJBQAR-UHFFFAOYSA-N
MW544.74 g/mol
LogP8.94
Rot. Bonds17

About 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one

2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one (PubChem CID 3480833) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
PubChem CID3480833
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Name2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
SMILESCCCCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCCCC)oc(=O)c4c3)cc2c(=O)o1
InChIInChI=1S/C34H44N2O4/c1-3-5-7-9-11-13-15-17-31-35-29-21-19-25(23-27(29)33(37)39-31)26-20-22-30-28(24-26)34(38)40-32(36-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeyODENFJLIAJBQAR-UHFFFAOYSA-N
XLogP8.94
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-undecyl-3,1-benzoxazin-4-one
CID 606775
6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
CID 59105955
2-methyl-6-(2-methyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
CID 541118
2-propyl-3,1-benzoxazin-4-one
CID 823661
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
2-pentyl-1,3-benzoxazole
CID 23425
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one
CID 1107280
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one (CID 3480833) is 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one is CCCCCCCCCc1nc2ccc(-c3ccc4nc(CCCCCCCCC)oc(=O)c4c3)cc2c(=O)o1.
What is the InChIKey of 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one?
The InChIKey is ODENFJLIAJBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-3-5-7-9-11-13-15-17-31-35-29-21-19-25(23-27(29)33(37)39-31)26-20-22-30-28(24-26)34(38)40-32(36-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3.
What are the key properties of 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one?
2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one has a molecular weight of 544.74 g/mol, XLogP of 8.94, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 3480833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).