propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate

C20H22O6 — CID 17169702

IUPACpropyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2ccc(OCCOC)cc2)c1
InChIInChI=1S/C20H22O6/c1-3-11-25-19(21)16-5-4-6-18(14-16)26-20(22)15-7-9-17(10-8-15)24-13-12-23-2/h4-10,14H,3,11-13H2,1-2H3
InChIKeyIFIGZDBMFNGXFH-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.50
Rot. Bonds9

About propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate

propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate (PubChem CID 17169702) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namepropyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
PubChem CID17169702
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namepropyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2ccc(OCCOC)cc2)c1
InChIInChI=1S/C20H22O6/c1-3-11-25-19(21)16-5-4-6-18(14-16)26-20(22)15-7-9-17(10-8-15)24-13-12-23-2/h4-10,14H,3,11-13H2,1-2H3
InChIKeyIFIGZDBMFNGXFH-UHFFFAOYSA-N
XLogP3.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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

propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate?
The IUPAC name of propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate (CID 17169702) is propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate?
The canonical SMILES for propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate is CCCOC(=O)c1cccc(OC(=O)c2ccc(OCCOC)cc2)c1.
What is the InChIKey of propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate?
The InChIKey is IFIGZDBMFNGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-3-11-25-19(21)16-5-4-6-18(14-16)26-20(22)15-7-9-17(10-8-15)24-13-12-23-2/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate?
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 17169702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).