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

C16H14Cl2O3 — CID 917935

IUPAC(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(OC(=O)COc2ccc(Cl)cc2C)ccc1Cl
InChIInChI=1S/C16H14Cl2O3/c1-10-8-13(4-5-14(10)18)21-16(19)9-20-15-6-3-12(17)7-11(15)2/h3-8H,9H2,1-2H3
InChIKeyNTKZVHNRCMJMCG-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.59
Rot. Bonds4

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

(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 917935) 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-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID917935
Molecular FormulaC16H14Cl2O3
Molecular Weight325.19 g/mol
Exact Mass324.03
IUPAC Name(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(OC(=O)COc2ccc(Cl)cc2C)ccc1Cl
InChIInChI=1S/C16H14Cl2O3/c1-10-8-13(4-5-14(10)18)21-16(19)9-20-15-6-3-12(17)7-11(15)2/h3-8H,9H2,1-2H3
InChIKeyNTKZVHNRCMJMCG-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

(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate (CID 917935) is (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(OC(=O)COc2ccc(Cl)cc2C)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is NTKZVHNRCMJMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O3/c1-10-8-13(4-5-14(10)18)21-16(19)9-20-15-6-3-12(17)7-11(15)2/h3-8H,9H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
(4-chloro-3-methylphenyl) 2-(4-chloro-2-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-2-methylphenoxy)acetate is sourced from PubChem (CID 917935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).