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

C17H17ClO3 — CID 19172651

IUPAC(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H17ClO3/c1-11-6-12(2)8-15(7-11)20-10-17(19)21-16-5-4-14(18)9-13(16)3/h4-9H,10H2,1-3H3
InChIKeyJLIRCXSFNCLTCG-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.25
Rot. Bonds4

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

(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate (PubChem CID 19172651) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate
PubChem CID19172651
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H17ClO3/c1-11-6-12(2)8-15(7-11)20-10-17(19)21-16-5-4-14(18)9-13(16)3/h4-9H,10H2,1-3H3
InChIKeyJLIRCXSFNCLTCG-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.25
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-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
2-(4-chloro-2-methylphenoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 19174022
N-(4-chloro-2-methylphenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 7784194
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate (CID 19172651) is (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)Oc2ccc(Cl)cc2C)c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is JLIRCXSFNCLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-6-12(2)8-15(7-11)20-10-17(19)21-16-5-4-14(18)9-13(16)3/h4-9H,10H2,1-3H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate?
(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 304.77 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19172651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).