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

C28H37NO5 — CID 11363348

IUPAC2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
SMILESCCCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C28H37NO5/c1-2-3-4-5-6-7-8-13-19-29-23-15-10-12-17-25(23)34-26(28(29)32)18-20-33-24-16-11-9-14-22(24)21-27(30)31/h9-12,14-17,26H,2-8,13,18-21H2,1H3,(H,30,31)
InChIKeyGTLQCBCRWKXGPA-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.02
Rot. Bonds15

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

2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid (PubChem CID 11363348) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
PubChem CID11363348
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
SMILESCCCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C28H37NO5/c1-2-3-4-5-6-7-8-13-19-29-23-15-10-12-17-25(23)34-26(28(29)32)18-20-33-24-16-11-9-14-22(24)21-27(30)31/h9-12,14-17,26H,2-8,13,18-21H2,1H3,(H,30,31)
InChIKeyGTLQCBCRWKXGPA-UHFFFAOYSA-N
XLogP6.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.02
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-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid (CID 11363348) is 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid is CCCCCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The InChIKey is GTLQCBCRWKXGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-2-3-4-5-6-7-8-13-19-29-23-15-10-12-17-25(23)34-26(28(29)32)18-20-33-24-16-11-9-14-22(24)21-27(30)31/h9-12,14-17,26H,2-8,13,18-21H2,1H3,(H,30,31).
What are the key properties of 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid has a molecular weight of 467.61 g/mol, XLogP of 6.02, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-decyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).