[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate

C20H22O6 — CID 17170897

IUPAC[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)c2ccccc2OC(C)C)c1
InChIInChI=1S/C20H22O6/c1-14(2)25-18-10-5-4-9-17(18)20(22)26-16-8-6-7-15(13-16)19(21)24-12-11-23-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyRPDACRDSZJJBHV-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.50
Rot. Bonds8

About [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate

[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate (PubChem CID 17170897) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
PubChem CID17170897
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)c2ccccc2OC(C)C)c1
InChIInChI=1S/C20H22O6/c1-14(2)25-18-10-5-4-9-17(18)20(22)26-16-8-6-7-15(13-16)19(21)24-12-11-23-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyRPDACRDSZJJBHV-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
propyl 2-propan-2-yloxybenzoate
CID 82186328
2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate
CID 17170828
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17162124
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17170904

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate?
The IUPAC name of [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate (CID 17170897) is [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate.
What is the SMILES notation for [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate?
The canonical SMILES for [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate is COCCOC(=O)c1cccc(OC(=O)c2ccccc2OC(C)C)c1.
What is the InChIKey of [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate?
The InChIKey is RPDACRDSZJJBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-14(2)25-18-10-5-4-9-17(18)20(22)26-16-8-6-7-15(13-16)19(21)24-12-11-23-3/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate?
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate is sourced from PubChem (CID 17170897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).