2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid

C17H16O5 — CID 59215024

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O5/c18-17(19)15(8-6-12-4-2-1-3-5-12)22-13-7-9-14-16(10-13)21-11-20-14/h1-5,7,9-10,15H,6,8,11H2,(H,18,19)
InChIKeyDYHVKNCMUJXJPZ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.88
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid

2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid (PubChem CID 59215024) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
PubChem CID59215024
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O5/c18-17(19)15(8-6-12-4-2-1-3-5-12)22-13-7-9-14-16(10-13)21-11-20-14/h1-5,7,9-10,15H,6,8,11H2,(H,18,19)
InChIKeyDYHVKNCMUJXJPZ-UHFFFAOYSA-N
XLogP2.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid (CID 59215024) is 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid?
The InChIKey is DYHVKNCMUJXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c18-17(19)15(8-6-12-4-2-1-3-5-12)22-13-7-9-14-16(10-13)21-11-20-14/h1-5,7,9-10,15H,6,8,11H2,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid?
2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid is sourced from PubChem (CID 59215024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).