tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate

C24H27FN2O5 — CID 59275350

IUPACtert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C24H27FN2O5/c1-24(2,3)32-23(29)27-12-5-13-30-17-10-11-19-18(14-17)20(22(28)26-4)21(31-19)15-6-8-16(25)9-7-15/h6-11,14H,5,12-13H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyYGXZKHUGUXWEPM-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate (PubChem CID 59275350) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate
PubChem CID59275350
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Nametert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C24H27FN2O5/c1-24(2,3)32-23(29)27-12-5-13-30-17-10-11-19-18(14-17)20(22(28)26-4)21(31-19)15-6-8-16(25)9-7-15/h6-11,14H,5,12-13H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyYGXZKHUGUXWEPM-UHFFFAOYSA-N
XLogP4.89
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
methyl 2-(4-fluorophenyl)-5-prop-2-enoxy-1-benzofuran-3-carboxylate
CID 68719193
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418
2-(4-bromophenyl)-5-methoxy-N-methyl-1-benzofuran-3-carboxamide
CID 10316448
2-(4-fluorophenyl)-N-methyl-5-[4-(oxan-2-yloxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275605
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-propoxyphenyl]-1-benzofuran-3-carboxamide
CID 58472951
tert-butyl N-[2-[[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 54185529
tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
CID 175169261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate (CID 59275350) is tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate?
The InChIKey is YGXZKHUGUXWEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-24(2,3)32-23(29)27-12-5-13-30-17-10-11-19-18(14-17)20(22(28)26-4)21(31-19)15-6-8-16(25)9-7-15/h6-11,14H,5,12-13H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate?
tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate has a molecular weight of 442.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxy]propyl]carbamate is sourced from PubChem (CID 59275350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).