bis(2-(4-chlorophenoxy)acetic acid);zinc

C16H14Cl2O6Zn — CID 11201418

IUPACbis(2-(4-chlorophenoxy)acetic acid);zinc
SMILESO=C(O)COc1ccc(Cl)cc1.O=C(O)COc1ccc(Cl)cc1.[Zn]
InChIInChI=1S/2C8H7ClO3.Zn/c2*9-6-1-3-7(4-2-6)12-5-8(10)11;/h2*1-4H,5H2,(H,10,11);
InChIKeyNSKMOGLZKMVRBH-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.60
Rot. Bonds6

About bis(2-(4-chlorophenoxy)acetic acid);zinc

bis(2-(4-chlorophenoxy)acetic acid);zinc (PubChem CID 11201418) has the molecular formula C16H14Cl2O6Zn and a molecular weight of 438.58 g/mol. Its IUPAC name is bis(2-(4-chlorophenoxy)acetic acid);zinc.

Molecular Properties

Compound Namebis(2-(4-chlorophenoxy)acetic acid);zinc
PubChem CID11201418
Molecular FormulaC16H14Cl2O6Zn
Molecular Weight438.58 g/mol
Exact Mass435.95
IUPAC Namebis(2-(4-chlorophenoxy)acetic acid);zinc
SMILESO=C(O)COc1ccc(Cl)cc1.O=C(O)COc1ccc(Cl)cc1.[Zn]
InChIInChI=1S/2C8H7ClO3.Zn/c2*9-6-1-3-7(4-2-6)12-5-8(10)11;/h2*1-4H,5H2,(H,10,11);
InChIKeyNSKMOGLZKMVRBH-UHFFFAOYSA-N
XLogP3.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
2-(4-chlorophenoxy)acetic acid;(4-chlorophenyl) 2-fluoroacetate
CID 174896750
2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid
CID 159778479
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
2-(7-chloronaphthalen-2-yl)oxyacetic acid
CID 154365176
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
chloromethane;2-phenoxyacetic acid
CID 157255542

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-chlorophenoxy)acetic acid);zinc?
The IUPAC name of bis(2-(4-chlorophenoxy)acetic acid);zinc (CID 11201418) is bis(2-(4-chlorophenoxy)acetic acid);zinc.
What is the SMILES notation for bis(2-(4-chlorophenoxy)acetic acid);zinc?
The canonical SMILES for bis(2-(4-chlorophenoxy)acetic acid);zinc is O=C(O)COc1ccc(Cl)cc1.O=C(O)COc1ccc(Cl)cc1.[Zn].
What is the InChIKey of bis(2-(4-chlorophenoxy)acetic acid);zinc?
The InChIKey is NSKMOGLZKMVRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7ClO3.Zn/c2*9-6-1-3-7(4-2-6)12-5-8(10)11;/h2*1-4H,5H2,(H,10,11);.
What are the key properties of bis(2-(4-chlorophenoxy)acetic acid);zinc?
bis(2-(4-chlorophenoxy)acetic acid);zinc has a molecular weight of 438.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-chlorophenoxy)acetic acid);zinc is sourced from PubChem (CID 11201418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).