2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

C12H12ClFO4 — CID 117439139

IUPAC2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESCC(C(=O)O)c1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C12H12ClFO4/c1-6(12(15)16)7-5-8-11(9(13)10(7)14)18-4-2-3-17-8/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyNLVHALINSIKMCS-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.83
Rot. Bonds2

About 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (PubChem CID 117439139) has the molecular formula C12H12ClFO4 and a molecular weight of 274.67 g/mol. Its IUPAC name is 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
PubChem CID117439139
Molecular FormulaC12H12ClFO4
Molecular Weight274.67 g/mol
Exact Mass274.04
IUPAC Name2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESCC(C(=O)O)c1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C12H12ClFO4/c1-6(12(15)16)7-5-8-11(9(13)10(7)14)18-4-2-3-17-8/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyNLVHALINSIKMCS-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
CID 117441363
2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117394998
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 117498874
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The IUPAC name of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (CID 117439139) is 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.
What is the SMILES notation for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The canonical SMILES for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is CC(C(=O)O)c1cc2c(c(Cl)c1F)OCCCO2.
What is the InChIKey of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The InChIKey is NLVHALINSIKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO4/c1-6(12(15)16)7-5-8-11(9(13)10(7)14)18-4-2-3-17-8/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid has a molecular weight of 274.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is sourced from PubChem (CID 117439139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).