2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid

C20H20N2O6 — CID 120538087

IUPAC2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)cc1)C(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O6/c1-22(11-13-6-8-14(9-7-13)27-12-19(24)25)18(23)10-17-20(26)21-15-4-2-3-5-16(15)28-17/h2-9,17H,10-12H2,1H3,(H,21,26)(H,24,25)
InChIKeyIBCGFOQSBZORAE-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.90
Rot. Bonds7

About 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid

2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid (PubChem CID 120538087) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
PubChem CID120538087
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)cc1)C(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O6/c1-22(11-13-6-8-14(9-7-13)27-12-19(24)25)18(23)10-17-20(26)21-15-4-2-3-5-16(15)28-17/h2-9,17H,10-12H2,1H3,(H,21,26)(H,24,25)
InChIKeyIBCGFOQSBZORAE-UHFFFAOYSA-N
XLogP1.90
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid (CID 120538087) is 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)cc1)C(=O)CC1Oc2ccccc2NC1=O.
What is the InChIKey of 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is IBCGFOQSBZORAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-22(11-13-6-8-14(9-7-13)27-12-19(24)25)18(23)10-17-20(26)21-15-4-2-3-5-16(15)28-17/h2-9,17H,10-12H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 384.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120538087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).