2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

C25H29NO6 — CID 11154887

IUPAC2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C25H29NO6/c1-18(27)9-3-2-8-15-26-20-11-5-7-13-22(20)32-23(25(26)30)14-16-31-21-12-6-4-10-19(21)17-24(28)29/h4-7,10-13,23H,2-3,8-9,14-17H2,1H3,(H,28,29)
InChIKeyQXPLONOPGONGBP-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.03
Rot. Bonds12

About 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 11154887) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID11154887
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C25H29NO6/c1-18(27)9-3-2-8-15-26-20-11-5-7-13-22(20)32-23(25(26)30)14-16-31-21-12-6-4-10-19(21)17-24(28)29/h4-7,10-13,23H,2-3,8-9,14-17H2,1H3,(H,28,29)
InChIKeyQXPLONOPGONGBP-UHFFFAOYSA-N
XLogP4.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 11154887) is 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is CC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is QXPLONOPGONGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-18(27)9-3-2-8-15-26-20-11-5-7-13-22(20)32-23(25(26)30)14-16-31-21-12-6-4-10-19(21)17-24(28)29/h4-7,10-13,23H,2-3,8-9,14-17H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 439.51 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-oxo-4-(6-oxoheptyl)-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11154887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).