6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one

C17H23NO3 — CID 82022132

IUPAC6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C(C)C)O2
InChIInChI=1S/C17H23NO3/c1-6-14(19)12-7-8-15-13(9-12)18(11(4)5)17(20)16(21-15)10(2)3/h7-11,16H,6H2,1-5H3
InChIKeyNJUFSSLKQAZXOK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.44
Rot. Bonds4

About 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one

6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82022132) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82022132
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C(C)C)O2
InChIInChI=1S/C17H23NO3/c1-6-14(19)12-7-8-15-13(9-12)18(11(4)5)17(20)16(21-15)10(2)3/h7-11,16H,6H2,1-5H3
InChIKeyNJUFSSLKQAZXOK-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82339815
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
6-(2-aminopropanoyl)-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82339635
2-(6-acetyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 82022125
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550
4-(1-aminopropan-2-yl)-6-chloro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143010
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339519
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477

Frequently Asked Questions

What is the IUPAC name of 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one (CID 82022132) is 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one is CCC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C(C)C)O2.
What is the InChIKey of 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is NJUFSSLKQAZXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-6-14(19)12-7-8-15-13(9-12)18(11(4)5)17(20)16(21-15)10(2)3/h7-11,16H,6H2,1-5H3.
What are the key properties of 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one?
6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82022132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).