(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate

C19H20O5 — CID 23012931

IUPAC(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCCC(=O)c1ccc(OC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C19H20O5/c1-3-18(20)14-4-10-17(11-5-14)24-19(21)15-6-8-16(9-7-15)23-13-12-22-2/h4-11H,3,12-13H2,1-2H3
InChIKeyTWIJXBICAGJRPZ-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.52
Rot. Bonds8

About (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate

(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate (PubChem CID 23012931) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
PubChem CID23012931
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
SMILESCCC(=O)c1ccc(OC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C19H20O5/c1-3-18(20)14-4-10-17(11-5-14)24-19(21)15-6-8-16(9-7-15)23-13-12-22-2/h4-11H,3,12-13H2,1-2H3
InChIKeyTWIJXBICAGJRPZ-UHFFFAOYSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate?
The IUPAC name of (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate (CID 23012931) is (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate?
The canonical SMILES for (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate is CCC(=O)c1ccc(OC(=O)c2ccc(OCCOC)cc2)cc1.
What is the InChIKey of (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate?
The InChIKey is TWIJXBICAGJRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-18(20)14-4-10-17(11-5-14)24-19(21)15-6-8-16(9-7-15)23-13-12-22-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate?
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate has a molecular weight of 328.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 23012931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).