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

C16H16O3 — CID 730077

IUPAC(4-methylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O3/c1-12-3-7-14(8-4-12)18-11-16(17)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyPWYSZWVFLVKKMV-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.29
Rot. Bonds4

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

(4-methylphenyl) 2-(4-methylphenoxy)acetate (PubChem CID 730077) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4-methylphenyl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(4-methylphenoxy)acetate
PubChem CID730077
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(4-methylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O3/c1-12-3-7-14(8-4-12)18-11-16(17)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyPWYSZWVFLVKKMV-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.29
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

Octinoxate
CID 5355130
Cyclofenil
CID 2898
Yangonin
CID 5281575
4-Methylphenyl acetate
CID 8797
Amiloxate
CID 1549789
Cinoxate
CID 5373773
Cyhalofop-butyl
CID 180089
Isoeugenyl acetate
CID 876160
Diethylstilbestrol Dipropionate
CID 657220
p-Cresyl isovalerate
CID 62092
Ethyl (p-tolyloxy)acetate
CID 4047281
Dihydrogalangal acetate
CID 14638401

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (4-methylphenyl) 2-(4-methylphenoxy)acetate (CID 730077) is (4-methylphenyl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (4-methylphenyl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (4-methylphenyl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-(4-methylphenoxy)acetate?
The InChIKey is PWYSZWVFLVKKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-12-3-7-14(8-4-12)18-11-16(17)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-(4-methylphenoxy)acetate?
(4-methylphenyl) 2-(4-methylphenoxy)acetate has a molecular weight of 256.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 730077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).