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

C14H16ClFO4 — CID 117487535

IUPAC3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C14H16ClFO4/c1-14(2,7-10(17)18)11-12(16)8(15)6-9-13(11)20-5-3-4-19-9/h6H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyHVEVKQIAXXFUBP-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.39
Rot. Bonds3

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

3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid (PubChem CID 117487535) has the molecular formula C14H16ClFO4 and a molecular weight of 302.73 g/mol. Its IUPAC name is 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
PubChem CID117487535
Molecular FormulaC14H16ClFO4
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C14H16ClFO4/c1-14(2,7-10(17)18)11-12(16)8(15)6-9-13(11)20-5-3-4-19-9/h6H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyHVEVKQIAXXFUBP-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid with MolForge

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Related Compounds

3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
CID 117494264
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117439139
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid (CID 117487535) is 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c(F)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid?
The InChIKey is HVEVKQIAXXFUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4/c1-14(2,7-10(17)18)11-12(16)8(15)6-9-13(11)20-5-3-4-19-9/h6H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid?
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117487535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).