methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

C15H17NO5 — CID 82019547

IUPACmethyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCC(C(=O)OC)N1C(=O)COc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H17NO5/c1-4-11(15(19)20-3)16-12-7-10(9(2)17)5-6-13(12)21-8-14(16)18/h5-7,11H,4,8H2,1-3H3
InChIKeySWYNVPHEJHAZDP-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.57
Rot. Bonds4

About methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (PubChem CID 82019547) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
PubChem CID82019547
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCC(C(=O)OC)N1C(=O)COc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H17NO5/c1-4-11(15(19)20-3)16-12-7-10(9(2)17)5-6-13(12)21-8-14(16)18/h5-7,11H,4,8H2,1-3H3
InChIKeySWYNVPHEJHAZDP-UHFFFAOYSA-N
XLogP1.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82019545
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 82032417
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82022039
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
5-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-butan-2-ylfuran-2-carboxamide
CID 3446856
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 135013825
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (CID 82019547) is methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is CCC(C(=O)OC)N1C(=O)COc2ccc(C(C)=O)cc21.
What is the InChIKey of methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is SWYNVPHEJHAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-11(15(19)20-3)16-12-7-10(9(2)17)5-6-13(12)21-8-14(16)18/h5-7,11H,4,8H2,1-3H3.
What are the key properties of methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 291.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 82019547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).