7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid

C21H24O5 — CID 139921861

IUPAC7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24O5/c22-21(23)10-4-2-1-3-7-17-8-5-6-9-18(17)24-14-16-11-12-19-20(13-16)26-15-25-19/h5-6,8-9,11-13H,1-4,7,10,14-15H2,(H,22,23)
InChIKeyWSKYNQSZUXRIBD-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.57
Rot. Bonds10

About 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid

7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid (PubChem CID 139921861) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
PubChem CID139921861
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24O5/c22-21(23)10-4-2-1-3-7-17-8-5-6-9-18(17)24-14-16-11-12-19-20(13-16)26-15-25-19/h5-6,8-9,11-13H,1-4,7,10,14-15H2,(H,22,23)
InChIKeyWSKYNQSZUXRIBD-UHFFFAOYSA-N
XLogP4.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)propan-1-one
CID 122366493
5-[2-(quinolin-7-ylmethoxy)phenyl]pentanoic acid
CID 139922084
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 25192327
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid
CID 11723886
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(hydroxymethyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46929336
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
CID 66515700
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid?
The IUPAC name of 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid (CID 139921861) is 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid.
What is the SMILES notation for 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid?
The canonical SMILES for 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid is O=C(O)CCCCCCc1ccccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid?
The InChIKey is WSKYNQSZUXRIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c22-21(23)10-4-2-1-3-7-17-8-5-6-9-18(17)24-14-16-11-12-19-20(13-16)26-15-25-19/h5-6,8-9,11-13H,1-4,7,10,14-15H2,(H,22,23).
What are the key properties of 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid?
7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid is sourced from PubChem (CID 139921861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).