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

C26H33NO6 — CID 32796960

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)cc1OCC
InChIInChI=1S/C26H33NO6/c1-4-6-16-32-24-14-13-22(17-25(24)31-5-2)26(30)33-18-23(29)21-11-9-20(10-12-21)8-7-15-27-19(3)28/h9-14,17H,4-8,15-16,18H2,1-3H3,(H,27,28)
InChIKeyGLLKGNFBPNHEBR-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.37
Rot. Bonds14

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

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 32796960) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID32796960
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)cc1OCC
InChIInChI=1S/C26H33NO6/c1-4-6-16-32-24-14-13-22(17-25(24)31-5-2)26(30)33-18-23(29)21-11-9-20(10-12-21)8-7-15-27-19(3)28/h9-14,17H,4-8,15-16,18H2,1-3H3,(H,27,28)
InChIKeyGLLKGNFBPNHEBR-UHFFFAOYSA-N
XLogP4.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904228
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904138
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 32796960) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)cc1OCC.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is GLLKGNFBPNHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-4-6-16-32-24-14-13-22(17-25(24)31-5-2)26(30)33-18-23(29)21-11-9-20(10-12-21)8-7-15-27-19(3)28/h9-14,17H,4-8,15-16,18H2,1-3H3,(H,27,28).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 455.55 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 32796960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).