2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid

C24H19NO6 — CID 67697409

IUPAC2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N
InChIInChI=1S/C24H19NO6/c1-15-17(10-24(26)27)3-2-4-20(15)31-22-11-19(7-6-18(22)12-25)28-13-16-5-8-21-23(9-16)30-14-29-21/h2-9,11H,10,13-14H2,1H3,(H,26,27)
InChIKeyPOZROXZSSSYZHE-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.59
Rot. Bonds7

About 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid

2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid (PubChem CID 67697409) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid
PubChem CID67697409
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N
InChIInChI=1S/C24H19NO6/c1-15-17(10-24(26)27)3-2-4-20(15)31-22-11-19(7-6-18(22)12-25)28-13-16-5-8-21-23(9-16)30-14-29-21/h2-9,11H,10,13-14H2,1H3,(H,26,27)
InChIKeyPOZROXZSSSYZHE-UHFFFAOYSA-N
XLogP4.59
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid (CID 67697409) is 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid is Cc1c(CC(=O)O)cccc1Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N.
What is the InChIKey of 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid?
The InChIKey is POZROXZSSSYZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-15-17(10-24(26)27)3-2-4-20(15)31-22-11-19(7-6-18(22)12-25)28-13-16-5-8-21-23(9-16)30-14-29-21/h2-9,11H,10,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid?
2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid has a molecular weight of 417.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid is sourced from PubChem (CID 67697409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).