4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one

C15H21NO4 — CID 82155629

IUPAC4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(C)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H21NO4/c1-4-5-6-16-12-7-11(9-17)8-13(19-3)14(12)20-10(2)15(16)18/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyLWKLODNLMVUAKI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.10
Rot. Bonds5

About 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one

4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82155629) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
PubChem CID82155629
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(C)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H21NO4/c1-4-5-6-16-12-7-11(9-17)8-13(19-3)14(12)20-10(2)15(16)18/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyLWKLODNLMVUAKI-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
4-ethyl-6-(hydroxymethyl)-2-methyl-8-phenylmethoxy-1,4-benzoxazin-3-one
CID 82156068
6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
CID 82155631
6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82155753
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155876
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 82338449
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one (CID 82155629) is 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one is CCCCN1C(=O)C(C)Oc2c(OC)cc(CO)cc21.
What is the InChIKey of 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is LWKLODNLMVUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-5-6-16-12-7-11(9-17)8-13(19-3)14(12)20-10(2)15(16)18/h7-8,10,17H,4-6,9H2,1-3H3.
What are the key properties of 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one?
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 279.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).