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

C22H15Cl3O6 — CID 134816560

IUPAC2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(Cl)c3)c2)cc1
InChIInChI=1S/C22H15Cl3O6/c23-14-7-15(24)9-18(8-14)31-21-10-17(5-6-19(21)25)29-11-20(26)13-1-3-16(4-2-13)30-12-22(27)28/h1-10H,11-12H2,(H,27,28)
InChIKeyCVHZMGRVNZQJKW-UHFFFAOYSA-N
MW481.72 g/mol
LogP6.16
Rot. Bonds9

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

2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid (PubChem CID 134816560) has the molecular formula C22H15Cl3O6 and a molecular weight of 481.72 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid
PubChem CID134816560
Molecular FormulaC22H15Cl3O6
Molecular Weight481.72 g/mol
Exact Mass479.99
IUPAC Name2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(Cl)c3)c2)cc1
InChIInChI=1S/C22H15Cl3O6/c23-14-7-15(24)9-18(8-14)31-21-10-17(5-6-19(21)25)29-11-20(26)13-1-3-16(4-2-13)30-12-22(27)28/h1-10H,11-12H2,(H,27,28)
InChIKeyCVHZMGRVNZQJKW-UHFFFAOYSA-N
XLogP6.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid (CID 134816560) is 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(Cl)c3)c2)cc1.
What is the InChIKey of 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
The InChIKey is CVHZMGRVNZQJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3O6/c23-14-7-15(24)9-18(8-14)31-21-10-17(5-6-19(21)25)29-11-20(26)13-1-3-16(4-2-13)30-12-22(27)28/h1-10H,11-12H2,(H,27,28).
What are the key properties of 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid?
2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid has a molecular weight of 481.72 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 134816560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).