2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid

C24H20ClNO5 — CID 59218930

IUPAC2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
SMILESN#Cc1cc(Cl)ccc1OCC(O)COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C24H20ClNO5/c25-20-6-9-23(19(12-20)13-26)31-15-21(27)14-30-22-7-4-17(5-8-22)18-3-1-2-16(10-18)11-24(28)29/h1-10,12,21,27H,11,14-15H2,(H,28,29)
InChIKeyZDOLHLJCHUJXBW-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.32
Rot. Bonds9

About 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid

2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid (PubChem CID 59218930) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
PubChem CID59218930
Molecular FormulaC24H20ClNO5
Molecular Weight437.88 g/mol
Exact Mass437.10
IUPAC Name2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
SMILESN#Cc1cc(Cl)ccc1OCC(O)COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C24H20ClNO5/c25-20-6-9-23(19(12-20)13-26)31-15-21(27)14-30-22-7-4-17(5-8-22)18-3-1-2-16(10-18)11-24(28)29/h1-10,12,21,27H,11,14-15H2,(H,28,29)
InChIKeyZDOLHLJCHUJXBW-UHFFFAOYSA-N
XLogP4.32
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid (CID 59218930) is 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid is N#Cc1cc(Cl)ccc1OCC(O)COc1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
The InChIKey is ZDOLHLJCHUJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO5/c25-20-6-9-23(19(12-20)13-26)31-15-21(27)14-30-22-7-4-17(5-8-22)18-3-1-2-16(10-18)11-24(28)29/h1-10,12,21,27H,11,14-15H2,(H,28,29).
What are the key properties of 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid?
2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid has a molecular weight of 437.88 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59218930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).