[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate

C18H19NO6 — CID 2631611

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccco2)cc1
InChIInChI=1S/C18H19NO6/c1-2-3-10-24-17(21)13-6-8-14(9-7-13)19-16(20)12-25-18(22)15-5-4-11-23-15/h4-9,11H,2-3,10,12H2,1H3,(H,19,20)
InChIKeyPJDDGVDMWPCSJM-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.03
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate (PubChem CID 2631611) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
PubChem CID2631611
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccco2)cc1
InChIInChI=1S/C18H19NO6/c1-2-3-10-24-17(21)13-6-8-14(9-7-13)19-16(20)12-25-18(22)15-5-4-11-23-15/h4-9,11H,2-3,10,12H2,1H3,(H,19,20)
InChIKeyPJDDGVDMWPCSJM-UHFFFAOYSA-N
XLogP3.03
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.03
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-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
heptyl 4-(furan-2-carbonylamino)benzoate
CID 565794
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
(2-anilino-2-oxoethyl) furan-2-carboxylate
CID 2352919
(4-pentoxycarbonylphenyl) furan-2-carboxylate
CID 4024442
[2-(methylamino)-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909209
butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate
CID 86993724
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909247
[2-oxo-2-(4-sulfamoylanilino)ethyl] furan-2-carboxylate
CID 2389466

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate (CID 2631611) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccco2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate?
The InChIKey is PJDDGVDMWPCSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-3-10-24-17(21)13-6-8-14(9-7-13)19-16(20)12-25-18(22)15-5-4-11-23-15/h4-9,11H,2-3,10,12H2,1H3,(H,19,20).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2631611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).