2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid

C20H22O5 — CID 59935715

IUPAC2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Oc2ccc(OCC(C)(C)C)cc2)c1
InChIInChI=1S/C20H22O5/c1-13-5-10-16(18(21)22)17(11-13)19(23)25-15-8-6-14(7-9-15)24-12-20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22)
InChIKeyYRAJVTBMQHSKTM-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.34
Rot. Bonds5

About 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid

2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid (PubChem CID 59935715) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid
PubChem CID59935715
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Oc2ccc(OCC(C)(C)C)cc2)c1
InChIInChI=1S/C20H22O5/c1-13-5-10-16(18(21)22)17(11-13)19(23)25-15-8-6-14(7-9-15)24-12-20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22)
InChIKeyYRAJVTBMQHSKTM-UHFFFAOYSA-N
XLogP4.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
CID 59936196
phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
CID 114491311
2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid
CID 175121363
2-(2,2-dimethylpropyl)-4-methylbenzoic acid
CID 71272383
4-(2,2-dimethylpropoxy)benzenecarboperoxoic acid
CID 87112604
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
CID 79680211

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid (CID 59935715) is 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C(=O)Oc2ccc(OCC(C)(C)C)cc2)c1.
What is the InChIKey of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid?
The InChIKey is YRAJVTBMQHSKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13-5-10-16(18(21)22)17(11-13)19(23)25-15-8-6-14(7-9-15)24-12-20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid?
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid is sourced from PubChem (CID 59935715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).