[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate

C26H23NO8 — CID 3724475

IUPAC[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C26H23NO8/c1-17(28)19-5-2-6-20(15-19)27-24(30)8-3-9-25(31)34-16-22(29)18-10-12-21(13-11-18)35-26(32)23-7-4-14-33-23/h2,4-7,10-15H,3,8-9,16H2,1H3,(H,27,30)
InChIKeyRIVCQBYCTCBBLD-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.24
Rot. Bonds11

About [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 3724475) has the molecular formula C26H23NO8 and a molecular weight of 477.47 g/mol. Its IUPAC name is [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate
PubChem CID3724475
Molecular FormulaC26H23NO8
Molecular Weight477.47 g/mol
Exact Mass477.14
IUPAC Name[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C26H23NO8/c1-17(28)19-5-2-6-20(15-19)27-24(30)8-3-9-25(31)34-16-22(29)18-10-12-21(13-11-18)35-26(32)23-7-4-14-33-23/h2,4-7,10-15H,3,8-9,16H2,1H3,(H,27,30)
InChIKeyRIVCQBYCTCBBLD-UHFFFAOYSA-N
XLogP4.24
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 4989235
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7431944
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(4-ethoxyanilino)-5-oxopentanoate
CID 4317711
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
N,N'-bis[1-[3-(furan-2-carbonylamino)phenyl]ethylideneamino]pentanediamide
CID 3545367
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18231230
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate (CID 3724475) is [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate is CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1.
What is the InChIKey of [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
The InChIKey is RIVCQBYCTCBBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO8/c1-17(28)19-5-2-6-20(15-19)27-24(30)8-3-9-25(31)34-16-22(29)18-10-12-21(13-11-18)35-26(32)23-7-4-14-33-23/h2,4-7,10-15H,3,8-9,16H2,1H3,(H,27,30).
What are the key properties of [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 3724475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).