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

C25H29F2NO5 — CID 10161728

IUPAC2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCC(F)(F)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C25H29F2NO5/c1-25(26,27)14-7-2-8-15-28-19-10-4-6-12-21(19)33-22(24(28)31)13-16-32-20-11-5-3-9-18(20)17-23(29)30/h3-6,9-12,22H,2,7-8,13-17H2,1H3,(H,29,30)
InChIKeyVMUZJWMCFFUYIX-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.09
Rot. Bonds12

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

2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 10161728) has the molecular formula C25H29F2NO5 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID10161728
Molecular FormulaC25H29F2NO5
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCC(F)(F)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C25H29F2NO5/c1-25(26,27)14-7-2-8-15-28-19-10-4-6-12-21(19)33-22(24(28)31)13-16-32-20-11-5-3-9-18(20)17-23(29)30/h3-6,9-12,22H,2,7-8,13-17H2,1H3,(H,29,30)
InChIKeyVMUZJWMCFFUYIX-UHFFFAOYSA-N
XLogP5.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.09
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-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 10161728) is 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is CC(F)(F)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is VMUZJWMCFFUYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO5/c1-25(26,27)14-7-2-8-15-28-19-10-4-6-12-21(19)33-22(24(28)31)13-16-32-20-11-5-3-9-18(20)17-23(29)30/h3-6,9-12,22H,2,7-8,13-17H2,1H3,(H,29,30).
What are the key properties of 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 461.51 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(6,6-difluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 10161728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).