(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate

C18H18Cl2O3 — CID 19170867

IUPAC(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl
InChIInChI=1S/C18H18Cl2O3/c1-10-5-14(6-11(2)17(10)19)22-9-16(21)23-15-7-12(3)18(20)13(4)8-15/h5-8H,9H2,1-4H3
InChIKeyOOHPJPCJXSQKPS-UHFFFAOYSA-N
MW353.25 g/mol
LogP5.21
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate

(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate (PubChem CID 19170867) has the molecular formula C18H18Cl2O3 and a molecular weight of 353.25 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
PubChem CID19170867
Molecular FormulaC18H18Cl2O3
Molecular Weight353.25 g/mol
Exact Mass352.06
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl
InChIInChI=1S/C18H18Cl2O3/c1-10-5-14(6-11(2)17(10)19)22-9-16(21)23-15-7-12(3)18(20)13(4)8-15/h5-8H,9H2,1-4H3
InChIKeyOOHPJPCJXSQKPS-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107508114
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
CID 78949200
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
CID 19170504
(3,5-dimethoxyphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 8753296
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate (CID 19170867) is (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate is Cc1cc(OCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The InChIKey is OOHPJPCJXSQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O3/c1-10-5-14(6-11(2)17(10)19)22-9-16(21)23-15-7-12(3)18(20)13(4)8-15/h5-8H,9H2,1-4H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate?
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate has a molecular weight of 353.25 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19170867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).