4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide

C26H32N2O6 — CID 46035267

IUPAC4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21
InChIInChI=1S/C26H32N2O6/c1-18-7-9-21(14-19(18)2)33-16-23(29)20-8-10-24-22(15-20)28(26(31)17-34-24)12-4-6-25(30)27-11-5-13-32-3/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3,(H,27,30)
InChIKeyQRADSNGIRIVRPF-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.22
Rot. Bonds12

About 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide

4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide (PubChem CID 46035267) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide.

Molecular Properties

Compound Name4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide
PubChem CID46035267
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21
InChIInChI=1S/C26H32N2O6/c1-18-7-9-21(14-19(18)2)33-16-23(29)20-8-10-24-22(15-20)28(26(31)17-34-24)12-4-6-25(30)27-11-5-13-32-3/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3,(H,27,30)
InChIKeyQRADSNGIRIVRPF-UHFFFAOYSA-N
XLogP3.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide?
The IUPAC name of 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide (CID 46035267) is 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide.
What is the SMILES notation for 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide?
The canonical SMILES for 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide is COCCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21.
What is the InChIKey of 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide?
The InChIKey is QRADSNGIRIVRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-18-7-9-21(14-19(18)2)33-16-23(29)20-8-10-24-22(15-20)28(26(31)17-34-24)12-4-6-25(30)27-11-5-13-32-3/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3,(H,27,30).
What are the key properties of 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide?
4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide has a molecular weight of 468.55 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methoxypropyl)butanamide is sourced from PubChem (CID 46035267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).