[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate

C22H25NO5 — CID 7874648

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)c1ccc(CCCNC(C)=O)cc1
InChIInChI=1S/C22H25NO5/c1-3-27-21-9-5-4-8-19(21)22(26)28-15-20(25)18-12-10-17(11-13-18)7-6-14-23-16(2)24/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,23,24)
InChIKeyLMMRPHMCEXXMSN-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.19
Rot. Bonds10

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate (PubChem CID 7874648) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
PubChem CID7874648
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)c1ccc(CCCNC(C)=O)cc1
InChIInChI=1S/C22H25NO5/c1-3-27-21-9-5-4-8-19(21)22(26)28-15-20(25)18-12-10-17(11-13-18)7-6-14-23-16(2)24/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,23,24)
InChIKeyLMMRPHMCEXXMSN-UHFFFAOYSA-N
XLogP3.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-ethoxybenzoate
CID 18075363
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylthiophene-2-carboxylate
CID 30995237

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate (CID 7874648) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCC(=O)c1ccc(CCCNC(C)=O)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate?
The InChIKey is LMMRPHMCEXXMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-27-21-9-5-4-8-19(21)22(26)28-15-20(25)18-12-10-17(11-13-18)7-6-14-23-16(2)24/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,23,24).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate has a molecular weight of 383.44 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate is sourced from PubChem (CID 7874648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).