(3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate

C17H18O3 — CID 723797

IUPAC(3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H18O3/c1-12-4-7-15(8-5-12)19-11-17(18)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3
InChIKeyMTCUVYYQEOGLBP-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.60
Rot. Bonds4

About (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate

(3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate (PubChem CID 723797) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate
PubChem CID723797
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H18O3/c1-12-4-7-15(8-5-12)19-11-17(18)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3
InChIKeyMTCUVYYQEOGLBP-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate (CID 723797) is (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate?
The InChIKey is MTCUVYYQEOGLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-4-7-15(8-5-12)19-11-17(18)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate?
(3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate has a molecular weight of 270.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 723797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).