(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate

C22H16Cl2O6 — CID 10503577

IUPAC(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
SMILESO=C(COc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2O6/c23-15-1-5-19(6-2-15)29-21(25)13-27-17-9-11-18(12-10-17)28-14-22(26)30-20-7-3-16(24)4-8-20/h1-12H,13-14H2
InChIKeyFZQBRVNBKWWENG-UHFFFAOYSA-N
MW447.27 g/mol
LogP4.96
Rot. Bonds8

About (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate

(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate (PubChem CID 10503577) has the molecular formula C22H16Cl2O6 and a molecular weight of 447.27 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
PubChem CID10503577
Molecular FormulaC22H16Cl2O6
Molecular Weight447.27 g/mol
Exact Mass446.03
IUPAC Name(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
SMILESO=C(COc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2O6/c23-15-1-5-19(6-2-15)29-21(25)13-27-17-9-11-18(12-10-17)28-14-22(26)30-20-7-3-16(24)4-8-20/h1-12H,13-14H2
InChIKeyFZQBRVNBKWWENG-UHFFFAOYSA-N
XLogP4.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
(4-chlorophenyl) 2-methoxyacetate
CID 849221
2-(4-chlorophenoxy)acetic acid;(4-chlorophenyl) 2-fluoroacetate
CID 174896750
(4-chlorophenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805309
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
dibenzofuran-2-yl 2-(4-chlorophenoxy)acetate
CID 5153228
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate?
The IUPAC name of (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate (CID 10503577) is (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate.
What is the SMILES notation for (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate?
The canonical SMILES for (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate is O=C(COc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate?
The InChIKey is FZQBRVNBKWWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O6/c23-15-1-5-19(6-2-15)29-21(25)13-27-17-9-11-18(12-10-17)28-14-22(26)30-20-7-3-16(24)4-8-20/h1-12H,13-14H2.
What are the key properties of (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate?
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate has a molecular weight of 447.27 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate is sourced from PubChem (CID 10503577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).