(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid

C26H23NO6 — CID 10599453

IUPAC(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N
InChIInChI=1S/C26H23NO6/c1-17-4-2-3-5-21(17)22(10-11-26(28)29)33-24-13-20(8-7-19(24)14-27)30-15-18-6-9-23-25(12-18)32-16-31-23/h2-9,12-13,22H,10-11,15-16H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyFYSOOPQBBYQVJU-JOCHJYFZSA-N
MW445.47 g/mol
LogP5.16
Rot. Bonds9

About (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid

(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 10599453) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID10599453
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N
InChIInChI=1S/C26H23NO6/c1-17-4-2-3-5-21(17)22(10-11-26(28)29)33-24-13-20(8-7-19(24)14-27)30-15-18-6-9-23-25(12-18)32-16-31-23/h2-9,12-13,22H,10-11,15-16H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyFYSOOPQBBYQVJU-JOCHJYFZSA-N
XLogP5.16
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid (CID 10599453) is (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N.
What is the InChIKey of (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is FYSOOPQBBYQVJU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23NO6/c1-17-4-2-3-5-21(17)22(10-11-26(28)29)33-24-13-20(8-7-19(24)14-27)30-15-18-6-9-23-25(12-18)32-16-31-23/h2-9,12-13,22H,10-11,15-16H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid?
(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 445.47 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 10599453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).