2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid

C16H21NO6 — CID 82155985

IUPAC2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
SMILESCCCOc1cc(CO)cc2c1OCC(=O)N2C(CC)C(=O)O
InChIInChI=1S/C16H21NO6/c1-3-5-22-13-7-10(8-18)6-12-15(13)23-9-14(19)17(12)11(4-2)16(20)21/h6-7,11,18H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyAGZBOZVOQBLIBQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.56
Rot. Bonds7

About 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid

2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 82155985) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID82155985
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
SMILESCCCOc1cc(CO)cc2c1OCC(=O)N2C(CC)C(=O)O
InChIInChI=1S/C16H21NO6/c1-3-5-22-13-7-10(8-18)6-12-15(13)23-9-14(19)17(12)11(4-2)16(20)21/h6-7,11,18H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyAGZBOZVOQBLIBQ-UHFFFAOYSA-N
XLogP1.56
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid (CID 82155985) is 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid is CCCOc1cc(CO)cc2c1OCC(=O)N2C(CC)C(=O)O.
What is the InChIKey of 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is AGZBOZVOQBLIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-5-22-13-7-10(8-18)6-12-15(13)23-9-14(19)17(12)11(4-2)16(20)21/h6-7,11,18H,3-5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid?
2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 82155985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).