N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide

C26H21FN2O3 — CID 59193993

IUPACN-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide
SMILESCOc1ccc(Cc2cc3cccc(-c4cccc(C(=O)NCCC#N)c4)c3o2)cc1F
InChIInChI=1S/C26H21FN2O3/c1-31-24-10-9-17(14-23(24)27)13-21-16-19-6-3-8-22(25(19)32-21)18-5-2-7-20(15-18)26(30)29-12-4-11-28/h2-3,5-10,14-16H,4,12-13H2,1H3,(H,29,30)
InChIKeyFUEUFRKGVZYFBZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.48
Rot. Bonds7

About N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide

N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide (PubChem CID 59193993) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide
PubChem CID59193993
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC NameN-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide
SMILESCOc1ccc(Cc2cc3cccc(-c4cccc(C(=O)NCCC#N)c4)c3o2)cc1F
InChIInChI=1S/C26H21FN2O3/c1-31-24-10-9-17(14-23(24)27)13-21-16-19-6-3-8-22(25(19)32-21)18-5-2-7-20(15-18)26(30)29-12-4-11-28/h2-3,5-10,14-16H,4,12-13H2,1H3,(H,29,30)
InChIKeyFUEUFRKGVZYFBZ-UHFFFAOYSA-N
XLogP5.48
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 44623954
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 53468653
Mefuparib
CID 71488522
N-(2-Naphtho[2,1-b]furan-9-yl-ethyl)-acetamide
CID 15340631
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-isobutyramide
CID 10022490
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-propionamide
CID 10384120
4-(4-{2-[2-(3,6-dihydro-1(2H)-pyridinyl)ethyl]-1-benzofuran-5-yl}benzoyl)morpholine
CID 10477013
N-[2-(2-Benzyl-5-ethyl-benzofuran-3-yl)-ethyl]-acetamide
CID 10969292
N-{2-[5-Ethyl-2-(3-methoxy-benzyl)-benzofuran-3-yl]-ethyl}-acetamide
CID 11078652
N-[2-(2-Benzyl-benzofuran-3-yl)-ethyl]-acetamide
CID 11098363
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-acetamide
CID 18522208
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-butyramide
CID 18522267

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide (CID 59193993) is N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide is COc1ccc(Cc2cc3cccc(-c4cccc(C(=O)NCCC#N)c4)c3o2)cc1F.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide?
The InChIKey is FUEUFRKGVZYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-31-24-10-9-17(14-23(24)27)13-21-16-19-6-3-8-22(25(19)32-21)18-5-2-7-20(15-18)26(30)29-12-4-11-28/h2-3,5-10,14-16H,4,12-13H2,1H3,(H,29,30).
What are the key properties of N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide?
N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide has a molecular weight of 428.46 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[2-[(3-fluoro-4-methoxyphenyl)methyl]-1-benzofuran-7-yl]benzamide is sourced from PubChem (CID 59193993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).