2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid

C23H15Cl2NO6 — CID 134816230

IUPAC2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cl)ccc2OCC(=O)c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C23H15Cl2NO6/c24-16-3-6-21(22(10-16)32-19-8-14(11-26)7-17(25)9-19)31-12-20(27)15-1-4-18(5-2-15)30-13-23(28)29/h1-10H,12-13H2,(H,28,29)
InChIKeySBQXNGOYZZPZLG-UHFFFAOYSA-N
MW472.28 g/mol
LogP5.38
Rot. Bonds9

About 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid

2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid (PubChem CID 134816230) has the molecular formula C23H15Cl2NO6 and a molecular weight of 472.28 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid
PubChem CID134816230
Molecular FormulaC23H15Cl2NO6
Molecular Weight472.28 g/mol
Exact Mass471.03
IUPAC Name2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cl)ccc2OCC(=O)c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C23H15Cl2NO6/c24-16-3-6-21(22(10-16)32-19-8-14(11-26)7-17(25)9-19)31-12-20(27)15-1-4-18(5-2-15)30-13-23(28)29/h1-10H,12-13H2,(H,28,29)
InChIKeySBQXNGOYZZPZLG-UHFFFAOYSA-N
XLogP5.38
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid
CID 134816560
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
CID 62030810
N-(6-aminosulfanyl-2-methyl-3-pyridinyl)-2-[4-chloro-2-(3,5-dicyanophenoxy)phenoxy]acetamide
CID 143250344
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568020
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]benzonitrile
CID 7818712
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid (CID 134816230) is 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid is N#Cc1cc(Cl)cc(Oc2cc(Cl)ccc2OCC(=O)c2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
The InChIKey is SBQXNGOYZZPZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO6/c24-16-3-6-21(22(10-16)32-19-8-14(11-26)7-17(25)9-19)31-12-20(27)15-1-4-18(5-2-15)30-13-23(28)29/h1-10H,12-13H2,(H,28,29).
What are the key properties of 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid has a molecular weight of 472.28 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 134816230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).