6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one

C15H21NO4 — CID 82155558

IUPAC6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)COc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H21NO4/c1-3-4-5-6-16-12-7-11(9-17)8-13(19-2)15(12)20-10-14(16)18/h7-8,17H,3-6,9-10H2,1-2H3
InChIKeyGTPSIFAPQXVQPQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.10
Rot. Bonds6

About 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one

6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one (PubChem CID 82155558) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
PubChem CID82155558
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)COc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H21NO4/c1-3-4-5-6-16-12-7-11(9-17)8-13(19-2)15(12)20-10-14(16)18/h7-8,17H,3-6,9-10H2,1-2H3
InChIKeyGTPSIFAPQXVQPQ-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate
CID 58966637
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
6-(hydroxymethyl)-4-(2-methylprop-2-enyl)-8-propoxy-1,4-benzoxazin-3-one
CID 82155998
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one (CID 82155558) is 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one is CCCCCN1C(=O)COc2c(OC)cc(CO)cc21.
What is the InChIKey of 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one?
The InChIKey is GTPSIFAPQXVQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-5-6-16-12-7-11(9-17)8-13(19-2)15(12)20-10-14(16)18/h7-8,17H,3-6,9-10H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one?
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one has a molecular weight of 279.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).