(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate

C23H22O3 — CID 19180769

IUPAC(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
SMILESCc1ccc(-c2ccc(OCC(=O)Oc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C23H22O3/c1-16-4-7-19(8-5-16)20-9-12-21(13-10-20)25-15-23(24)26-22-11-6-17(2)18(3)14-22/h4-14H,15H2,1-3H3
InChIKeyJJFVHHFZZSEPTM-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.26
Rot. Bonds5

About (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate

(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate (PubChem CID 19180769) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
PubChem CID19180769
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
SMILESCc1ccc(-c2ccc(OCC(=O)Oc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C23H22O3/c1-16-4-7-19(8-5-16)20-9-12-21(13-10-20)25-15-23(24)26-22-11-6-17(2)18(3)14-22/h4-14H,15H2,1-3H3
InChIKeyJJFVHHFZZSEPTM-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

(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234
[4-(4-methylphenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19179231
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
CID 59908009
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate?
The IUPAC name of (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate (CID 19180769) is (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate?
The canonical SMILES for (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate is Cc1ccc(-c2ccc(OCC(=O)Oc3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate?
The InChIKey is JJFVHHFZZSEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-16-4-7-19(8-5-16)20-9-12-21(13-10-20)25-15-23(24)26-22-11-6-17(2)18(3)14-22/h4-14H,15H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate?
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]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 (3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate is sourced from PubChem (CID 19180769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).