[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate

C17H21NO5 — CID 4081703

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H21NO5/c1-2-3-4-5-6-17(21)23-10-14(19)12-7-8-15-13(9-12)18-16(20)11-22-15/h7-9H,2-6,10-11H2,1H3,(H,18,20)
InChIKeyKORRCSGEMQGCHD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate (PubChem CID 4081703) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
PubChem CID4081703
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H21NO5/c1-2-3-4-5-6-17(21)23-10-14(19)12-7-8-15-13(9-12)18-16(20)11-22-15/h7-9H,2-6,10-11H2,1H3,(H,18,20)
InChIKeyKORRCSGEMQGCHD-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Azd-9977
CID 118599727
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2764458
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
3-[(5-Acetyl-2-Ethoxyphenyl)carbamoyl]benzoic Acid
CID 91808023
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
Acetamide, 2-(4-acetylphenoxy)-N-phenyl-
CID 204987
Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
CID 2867477
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide
CID 127047413

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate (CID 4081703) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate is CCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
The InChIKey is KORRCSGEMQGCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-3-4-5-6-17(21)23-10-14(19)12-7-8-15-13(9-12)18-16(20)11-22-15/h7-9H,2-6,10-11H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate has a molecular weight of 319.36 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate is sourced from PubChem (CID 4081703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).