2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid

C26H33NO5 — CID 11178155

IUPAC2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
SMILESCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C26H33NO5/c1-2-3-4-5-6-11-17-27-21-13-8-10-15-23(21)32-24(26(27)30)16-18-31-22-14-9-7-12-20(22)19-25(28)29/h7-10,12-15,24H,2-6,11,16-19H2,1H3,(H,28,29)
InChIKeyLNTYAGDQZADOFC-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.24
Rot. Bonds13

About 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid

2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid (PubChem CID 11178155) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
PubChem CID11178155
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
SMILESCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C26H33NO5/c1-2-3-4-5-6-11-17-27-21-13-8-10-15-23(21)32-24(26(27)30)16-18-31-22-14-9-7-12-20(22)19-25(28)29/h7-10,12-15,24H,2-6,11,16-19H2,1H3,(H,28,29)
InChIKeyLNTYAGDQZADOFC-UHFFFAOYSA-N
XLogP5.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid (CID 11178155) is 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid is CCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The InChIKey is LNTYAGDQZADOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-2-3-4-5-6-11-17-27-21-13-8-10-15-23(21)32-24(26(27)30)16-18-31-22-14-9-7-12-20(22)19-25(28)29/h7-10,12-15,24H,2-6,11,16-19H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid has a molecular weight of 439.55 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-octyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11178155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).