2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate

C20H22O6 — CID 17149601

IUPAC2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
SMILESCOc1ccc(OCC(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C20H22O6/c1-14(2)12-25-20(22)15-4-6-18(7-5-15)26-19(21)13-24-17-10-8-16(23-3)9-11-17/h4-11,14H,12-13H2,1-3H3
InChIKeyKVLDWRNXNYDGPG-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.49
Rot. Bonds8

About 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate

2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate (PubChem CID 17149601) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
PubChem CID17149601
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
SMILESCOc1ccc(OCC(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C20H22O6/c1-14(2)12-25-20(22)15-4-6-18(7-5-15)26-19(21)13-24-17-10-8-16(23-3)9-11-17/h4-11,14H,12-13H2,1-3H3
InChIKeyKVLDWRNXNYDGPG-UHFFFAOYSA-N
XLogP3.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate 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

[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17171143
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
2-methylpropyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 732519
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
CID 87256289
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate (CID 17149601) is 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate is COc1ccc(OCC(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate?
The InChIKey is KVLDWRNXNYDGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-14(2)12-25-20(22)15-4-6-18(7-5-15)26-19(21)13-24-17-10-8-16(23-3)9-11-17/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate?
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17149601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).