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

C23H16ClNO6 — CID 54046255

IUPAC2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid
SMILESN#Cc1ccccc1OC(C(=O)O)c1cc(OCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C23H16ClNO6/c24-18-7-6-16(28-12-14-5-8-20-21(9-14)30-13-29-20)10-17(18)22(23(26)27)31-19-4-2-1-3-15(19)11-25/h1-10,22H,12-13H2,(H,26,27)
InChIKeyLPUCGTWFLFFPFA-UHFFFAOYSA-N
MW437.84 g/mol
LogP4.72
Rot. Bonds7

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

2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid (PubChem CID 54046255) has the molecular formula C23H16ClNO6 and a molecular weight of 437.84 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid
PubChem CID54046255
Molecular FormulaC23H16ClNO6
Molecular Weight437.84 g/mol
Exact Mass437.07
IUPAC Name2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid
SMILESN#Cc1ccccc1OC(C(=O)O)c1cc(OCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C23H16ClNO6/c24-18-7-6-16(28-12-14-5-8-20-21(9-14)30-13-29-20)10-17(18)22(23(26)27)31-19-4-2-1-3-15(19)11-25/h1-10,22H,12-13H2,(H,26,27)
InChIKeyLPUCGTWFLFFPFA-UHFFFAOYSA-N
XLogP4.72
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid (CID 54046255) is 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid is N#Cc1ccccc1OC(C(=O)O)c1cc(OCc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid?
The InChIKey is LPUCGTWFLFFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO6/c24-18-7-6-16(28-12-14-5-8-20-21(9-14)30-13-29-20)10-17(18)22(23(26)27)31-19-4-2-1-3-15(19)11-25/h1-10,22H,12-13H2,(H,26,27).
What are the key properties of 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid?
2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid has a molecular weight of 437.84 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid is sourced from PubChem (CID 54046255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).