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

C19H23NO5 — CID 8815801

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCC3CCCCC3)cc2N1
InChIInChI=1S/C19H23NO5/c21-16(11-25-19(23)9-6-13-4-2-1-3-5-13)14-7-8-17-15(10-14)20-18(22)12-24-17/h7-8,10,13H,1-6,9,11-12H2,(H,20,22)
InChIKeyBXTLGDSFUFYRNJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.10
Rot. Bonds6

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate (PubChem CID 8815801) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
PubChem CID8815801
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCC3CCCCC3)cc2N1
InChIInChI=1S/C19H23NO5/c21-16(11-25-19(23)9-6-13-4-2-1-3-5-13)14-7-8-17-15(10-14)20-18(22)12-24-17/h7-8,10,13H,1-6,9,11-12H2,(H,20,22)
InChIKeyBXTLGDSFUFYRNJ-UHFFFAOYSA-N
XLogP3.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239539
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932986
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7796783
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2116223
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate (CID 8815801) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate is O=C1COc2ccc(C(=O)COC(=O)CCC3CCCCC3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate?
The InChIKey is BXTLGDSFUFYRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c21-16(11-25-19(23)9-6-13-4-2-1-3-5-13)14-7-8-17-15(10-14)20-18(22)12-24-17/h7-8,10,13H,1-6,9,11-12H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate has a molecular weight of 345.40 g/mol, XLogP of 3.10, 6 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] 3-cyclohexylpropanoate is sourced from PubChem (CID 8815801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).