2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

C16H11FO4 — CID 21269161

IUPAC2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(=O)c1ccc(F)cc1CO2
InChIInChI=1S/C16H11FO4/c17-11-2-3-12-10(7-11)8-21-14-4-1-9(6-15(18)19)5-13(14)16(12)20/h1-5,7H,6,8H2,(H,18,19)
InChIKeyMPPZRAAYJFMSOI-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.58
Rot. Bonds2

About 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid (PubChem CID 21269161) has the molecular formula C16H11FO4 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
PubChem CID21269161
Molecular FormulaC16H11FO4
Molecular Weight286.26 g/mol
Exact Mass286.06
IUPAC Name2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(=O)c1ccc(F)cc1CO2
InChIInChI=1S/C16H11FO4/c17-11-2-3-12-10(7-11)8-21-14-4-1-9(6-15(18)19)5-13(14)16(12)20/h1-5,7H,6,8H2,(H,18,19)
InChIKeyMPPZRAAYJFMSOI-UHFFFAOYSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid
CID 159940901
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 159686025
2-hydroxybenzoic acid;1H-imidazole;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 67632329
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19088566
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 164671500
2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid
CID 3052483
2-[4-fluoro-2-(fluoromethyl)phenyl]acetic acid
CID 141066600

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?
The IUPAC name of 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid (CID 21269161) is 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid.
What is the SMILES notation for 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?
The canonical SMILES for 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid is O=C(O)Cc1ccc2c(c1)C(=O)c1ccc(F)cc1CO2.
What is the InChIKey of 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?
The InChIKey is MPPZRAAYJFMSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO4/c17-11-2-3-12-10(7-11)8-21-14-4-1-9(6-15(18)19)5-13(14)16(12)20/h1-5,7H,6,8H2,(H,18,19).
What are the key properties of 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?
2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid has a molecular weight of 286.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid is sourced from PubChem (CID 21269161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).