[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate

C23H22O3 — CID 19179319

IUPAC[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(-c2ccc(OC(=O)COc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C23H22O3/c1-16-4-7-19(8-5-16)20-9-11-21(12-10-20)26-23(24)15-25-22-13-6-17(2)14-18(22)3/h4-14H,15H2,1-3H3
InChIKeyKCDXYGJSZVHYTP-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.26
Rot. Bonds5

About [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate

[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 19179319) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID19179319
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(-c2ccc(OC(=O)COc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C23H22O3/c1-16-4-7-19(8-5-16)20-9-11-21(12-10-20)26-23(24)15-25-22-13-6-17(2)14-18(22)3/h4-14H,15H2,1-3H3
InChIKeyKCDXYGJSZVHYTP-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.26
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-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
[4-(4-methylphenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19179231
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 16550880
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 35596221
(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate
CID 17251849
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
(4-methylphenyl) 2-methoxyacetate
CID 142940402

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate (CID 19179319) is [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(-c2ccc(OC(=O)COc3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is KCDXYGJSZVHYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-16-4-7-19(8-5-16)20-9-11-21(12-10-20)26-23(24)15-25-22-13-6-17(2)14-18(22)3/h4-14H,15H2,1-3H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate?
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 346.43 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19179319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).