4-hexyl-2-propyl-1,4-benzoxazin-3-one

C17H25NO2 — CID 71156433

IUPAC4-hexyl-2-propyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)C(CCC)Oc2ccccc21
InChIInChI=1S/C17H25NO2/c1-3-5-6-9-13-18-14-11-7-8-12-15(14)20-16(10-4-2)17(18)19/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3
InChIKeyXQFVSNWEVPIVHI-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.16
Rot. Bonds7

About 4-hexyl-2-propyl-1,4-benzoxazin-3-one

4-hexyl-2-propyl-1,4-benzoxazin-3-one (PubChem CID 71156433) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-hexyl-2-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-hexyl-2-propyl-1,4-benzoxazin-3-one
PubChem CID71156433
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-hexyl-2-propyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)C(CCC)Oc2ccccc21
InChIInChI=1S/C17H25NO2/c1-3-5-6-9-13-18-14-11-7-8-12-15(14)20-16(10-4-2)17(18)19/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3
InChIKeyXQFVSNWEVPIVHI-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hexyl-2-propyl-1,4-benzoxazin-3-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

2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 10273040
2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
CID 20580614
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
CID 20580627
butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one
CID 144915638
butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane
CID 144915603
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
ethane;10-hexylphenoxazine
CID 143421722
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-hexyl-2-propyl-1,4-benzoxazin-3-one (CID 71156433) is 4-hexyl-2-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-hexyl-2-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-hexyl-2-propyl-1,4-benzoxazin-3-one is CCCCCCN1C(=O)C(CCC)Oc2ccccc21.
What is the InChIKey of 4-hexyl-2-propyl-1,4-benzoxazin-3-one?
The InChIKey is XQFVSNWEVPIVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-6-9-13-18-14-11-7-8-12-15(14)20-16(10-4-2)17(18)19/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3.
What are the key properties of 4-hexyl-2-propyl-1,4-benzoxazin-3-one?
4-hexyl-2-propyl-1,4-benzoxazin-3-one has a molecular weight of 275.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 71156433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).