(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C25H26F2N2O5 — CID 141423333

IUPAC(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1cc(F)c(OCCN2CCCC2)c(F)c1
InChIInChI=1S/C25H26F2N2O5/c1-2-3-6-22-23(18-15-17(29(31)32)7-8-21(18)34-22)24(30)16-13-19(26)25(20(27)14-16)33-12-11-28-9-4-5-10-28/h7-8,13-15H,2-6,9-12H2,1H3
InChIKeyATANUXCGBGFRNN-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.67
Rot. Bonds10

About (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 141423333) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID141423333
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1cc(F)c(OCCN2CCCC2)c(F)c1
InChIInChI=1S/C25H26F2N2O5/c1-2-3-6-22-23(18-15-17(29(31)32)7-8-21(18)34-22)24(30)16-13-19(26)25(20(27)14-16)33-12-11-28-9-4-5-10-28/h7-8,13-15H,2-6,9-12H2,1H3
InChIKeyATANUXCGBGFRNN-UHFFFAOYSA-N
XLogP5.67
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
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'}

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Related Compounds

[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-(3,3-diethoxypropoxy)phenyl]methanone
CID 71498257
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
CID 155927268
[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 71656411
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 141449435
2-butyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 166366369
methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate
CID 10231245
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
CID 161065087

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 141423333) is (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1cc(F)c(OCCN2CCCC2)c(F)c1.
What is the InChIKey of (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is ATANUXCGBGFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-2-3-6-22-23(18-15-17(29(31)32)7-8-21(18)34-22)24(30)16-13-19(26)25(20(27)14-16)33-12-11-28-9-4-5-10-28/h7-8,13-15H,2-6,9-12H2,1H3.
What are the key properties of (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 472.49 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 141423333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).