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

C13H15FO4 — CID 117388535

IUPAC4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
SMILESO=C(O)CCCc1cc2c(cc1F)OCCCO2
InChIInChI=1S/C13H15FO4/c14-10-8-12-11(17-5-2-6-18-12)7-9(10)3-1-4-13(15)16/h7-8H,1-6H2,(H,15,16)
InChIKeyMASVAFUSCHEGQV-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.39
Rot. Bonds4

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

4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid (PubChem CID 117388535) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
PubChem CID117388535
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
SMILESO=C(O)CCCc1cc2c(cc1F)OCCCO2
InChIInChI=1S/C13H15FO4/c14-10-8-12-11(17-5-2-6-18-12)7-9(10)3-1-4-13(15)16/h7-8H,1-6H2,(H,15,16)
InChIKeyMASVAFUSCHEGQV-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117450623
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987
2-(6-fluoro-1,3-benzodioxol-5-yl)ethanol
CID 117279735

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid?
The IUPAC name of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid (CID 117388535) is 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid.
What is the SMILES notation for 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid?
The canonical SMILES for 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid is O=C(O)CCCc1cc2c(cc1F)OCCCO2.
What is the InChIKey of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid?
The InChIKey is MASVAFUSCHEGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c14-10-8-12-11(17-5-2-6-18-12)7-9(10)3-1-4-13(15)16/h7-8H,1-6H2,(H,15,16).
What are the key properties of 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid?
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid is sourced from PubChem (CID 117388535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).