2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid

C18H18FNO4 — CID 136555535

IUPAC2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCOc2cc(F)ccc2C1
InChIInChI=1S/C18H18FNO4/c19-14-6-5-13-12-20(8-10-24-17(13)11-14)7-9-23-16-4-2-1-3-15(16)18(21)22/h1-6,11H,7-10,12H2,(H,21,22)
InChIKeyWMTLEZVZYLHHFC-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid

2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid (PubChem CID 136555535) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid
PubChem CID136555535
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCOc2cc(F)ccc2C1
InChIInChI=1S/C18H18FNO4/c19-14-6-5-13-12-20(8-10-24-17(13)11-14)7-9-23-16-4-2-1-3-15(16)18(21)22/h1-6,11H,7-10,12H2,(H,21,22)
InChIKeyWMTLEZVZYLHHFC-UHFFFAOYSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid (CID 136555535) is 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCOc2cc(F)ccc2C1.
What is the InChIKey of 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid?
The InChIKey is WMTLEZVZYLHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-14-6-5-13-12-20(8-10-24-17(13)11-14)7-9-23-16-4-2-1-3-15(16)18(21)22/h1-6,11H,7-10,12H2,(H,21,22).
What are the key properties of 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid?
2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid has a molecular weight of 331.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 136555535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).