1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid

C16H19FO5 — CID 117495294

IUPAC1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
SMILESCOc1c(F)cc2c(c1C1(C(=O)O)CCCCC1)OCCO2
InChIInChI=1S/C16H19FO5/c1-20-13-10(17)9-11-14(22-8-7-21-11)12(13)16(15(18)19)5-3-2-4-6-16/h9H,2-8H2,1H3,(H,18,19)
InChIKeyNVSOGWDTEXPGEO-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.89
Rot. Bonds3

About 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid

1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117495294) has the molecular formula C16H19FO5 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117495294
Molecular FormulaC16H19FO5
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
SMILESCOc1c(F)cc2c(c1C1(C(=O)O)CCCCC1)OCCO2
InChIInChI=1S/C16H19FO5/c1-20-13-10(17)9-11-14(22-8-7-21-11)12(13)16(15(18)19)5-3-2-4-6-16/h9H,2-8H2,1H3,(H,18,19)
InChIKeyNVSOGWDTEXPGEO-UHFFFAOYSA-N
XLogP2.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117477459
[1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexyl]methanamine
CID 117476076
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686
1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
CID 117495291
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid (CID 117495294) is 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid is COc1c(F)cc2c(c1C1(C(=O)O)CCCCC1)OCCO2.
What is the InChIKey of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NVSOGWDTEXPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO5/c1-20-13-10(17)9-11-14(22-8-7-21-11)12(13)16(15(18)19)5-3-2-4-6-16/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117495294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).