2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide

C28H19F8N3O6 — CID 118384367

IUPAC2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3ccc(OC)c(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c3)cc12
InChIInChI=1S/C28H19F8N3O6/c1-37-25(41)22-17-10-16(19(39(42)43)11-21(17)45-23(22)13-3-6-15(29)7-4-13)14-5-8-20(44-2)18(9-14)24(40)38-12-26(30,31)27(32,33)28(34,35)36/h3-11H,12H2,1-2H3,(H,37,41)(H,38,40)
InChIKeyNJHFGHPXJTXHRL-UHFFFAOYSA-N
MW645.46 g/mol
LogP6.74
Rot. Bonds9

About 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide (PubChem CID 118384367) has the molecular formula C28H19F8N3O6 and a molecular weight of 645.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide
PubChem CID118384367
Molecular FormulaC28H19F8N3O6
Molecular Weight645.46 g/mol
Exact Mass645.11
IUPAC Name2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3ccc(OC)c(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c3)cc12
InChIInChI=1S/C28H19F8N3O6/c1-37-25(41)22-17-10-16(19(39(42)43)11-21(17)45-23(22)13-3-6-15(29)7-4-13)14-5-8-20(44-2)18(9-14)24(40)38-12-26(30,31)27(32,33)28(34,35)36/h3-11H,12H2,1-2H3,(H,37,41)(H,38,40)
InChIKeyNJHFGHPXJTXHRL-UHFFFAOYSA-N
XLogP6.74
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.46
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide (CID 118384367) is 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3ccc(OC)c(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
The InChIKey is NJHFGHPXJTXHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F8N3O6/c1-37-25(41)22-17-10-16(19(39(42)43)11-21(17)45-23(22)13-3-6-15(29)7-4-13)14-5-8-20(44-2)18(9-14)24(40)38-12-26(30,31)27(32,33)28(34,35)36/h3-11H,12H2,1-2H3,(H,37,41)(H,38,40).
What are the key properties of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide has a molecular weight of 645.46 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118384367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).