2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

C25H30FNO5 — CID 11351245

IUPAC2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCF)C1=O
InChIInChI=1S/C25H30FNO5/c26-15-8-2-1-3-9-16-27-20-11-5-7-13-22(20)32-23(25(27)30)14-17-31-21-12-6-4-10-19(21)18-24(28)29/h4-7,10-13,23H,1-3,8-9,14-18H2,(H,28,29)
InChIKeyCQQKHKSSAYBTKJ-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.80
Rot. Bonds13

About 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 11351245) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID11351245
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Name2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCF)C1=O
InChIInChI=1S/C25H30FNO5/c26-15-8-2-1-3-9-16-27-20-11-5-7-13-22(20)32-23(25(27)30)14-17-31-21-12-6-4-10-19(21)18-24(28)29/h4-7,10-13,23H,1-3,8-9,14-18H2,(H,28,29)
InChIKeyCQQKHKSSAYBTKJ-UHFFFAOYSA-N
XLogP4.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.80
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-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 11351245) is 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCF)C1=O.
What is the InChIKey of 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is CQQKHKSSAYBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5/c26-15-8-2-1-3-9-16-27-20-11-5-7-13-22(20)32-23(25(27)30)14-17-31-21-12-6-4-10-19(21)18-24(28)29/h4-7,10-13,23H,1-3,8-9,14-18H2,(H,28,29).
What are the key properties of 2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[4-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 443.52 g/mol, XLogP of 4.80, 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-(7-fluoroheptyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11351245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).