(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate

C16H14Cl2O3 — CID 700512

IUPAC(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C16H14Cl2O3/c1-10-7-12(3-5-14(10)17)20-9-16(19)21-13-4-6-15(18)11(2)8-13/h3-8H,9H2,1-2H3
InChIKeyZVRIALXQXCSUBH-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.59
Rot. Bonds4

About (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate

(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 700512) has the molecular formula C16H14Cl2O3 and a molecular weight of 325.19 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID700512
Molecular FormulaC16H14Cl2O3
Molecular Weight325.19 g/mol
Exact Mass324.03
IUPAC Name(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C16H14Cl2O3/c1-10-7-12(3-5-14(10)17)20-9-16(19)21-13-4-6-15(18)11(2)8-13/h3-8H,9H2,1-2H3
InChIKeyZVRIALXQXCSUBH-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.59
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

(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19179045
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
[2-(dimethylamino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404344
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7984861
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846065
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate (CID 700512) is (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is ZVRIALXQXCSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O3/c1-10-7-12(3-5-14(10)17)20-9-16(19)21-13-4-6-15(18)11(2)8-13/h3-8H,9H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 325.19 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 700512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).