5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid

C20H22O5 — CID 130417194

IUPAC5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid
SMILESCCCc1ccc(C(=O)Oc2ccc(CCOC)cc2C(=O)O)cc1
InChIInChI=1S/C20H22O5/c1-3-4-14-5-8-16(9-6-14)20(23)25-18-10-7-15(11-12-24-2)13-17(18)19(21)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyPFJOEFZJTKNRKB-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.75
Rot. Bonds8

About 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid

5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid (PubChem CID 130417194) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid
PubChem CID130417194
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid
SMILESCCCc1ccc(C(=O)Oc2ccc(CCOC)cc2C(=O)O)cc1
InChIInChI=1S/C20H22O5/c1-3-4-14-5-8-16(9-6-14)20(23)25-18-10-7-15(11-12-24-2)13-17(18)19(21)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyPFJOEFZJTKNRKB-UHFFFAOYSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
5-ethyl-2-methoxybenzoic acid
CID 20721149
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
2,5-dipropylbenzoic acid
CID 139904729
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid?
The IUPAC name of 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid (CID 130417194) is 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid.
What is the SMILES notation for 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid?
The canonical SMILES for 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid is CCCc1ccc(C(=O)Oc2ccc(CCOC)cc2C(=O)O)cc1.
What is the InChIKey of 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid?
The InChIKey is PFJOEFZJTKNRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-4-14-5-8-16(9-6-14)20(23)25-18-10-7-15(11-12-24-2)13-17(18)19(21)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid?
5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid is sourced from PubChem (CID 130417194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).