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

C25H31NO6 — CID 16556641

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CCC)cc2)cc1OCC
InChIInChI=1S/C25H31NO6/c1-4-7-15-31-22-14-11-19(16-23(22)30-6-3)25(29)32-17-21(27)18-9-12-20(13-10-18)26-24(28)8-5-2/h9-14,16H,4-8,15,17H2,1-3H3,(H,26,28)
InChIKeyIRSSLWBHGISAKJ-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.04
Rot. Bonds13

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

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 16556641) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID16556641
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CCC)cc2)cc1OCC
InChIInChI=1S/C25H31NO6/c1-4-7-15-31-22-14-11-19(16-23(22)30-6-3)25(29)32-17-21(27)18-9-12-20(13-10-18)26-24(28)8-5-2/h9-14,16H,4-8,15,17H2,1-3H3,(H,26,28)
InChIKeyIRSSLWBHGISAKJ-UHFFFAOYSA-N
XLogP5.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate with MolForge

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Related Compounds

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16625247
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 27717588
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 16556641) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CCC)cc2)cc1OCC.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is IRSSLWBHGISAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-7-15-31-22-14-11-19(16-23(22)30-6-3)25(29)32-17-21(27)18-9-12-20(13-10-18)26-24(28)8-5-2/h9-14,16H,4-8,15,17H2,1-3H3,(H,26,28).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 441.52 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 16556641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).