N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide

C20H19FN2O2 — CID 527093

IUPACN-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide
SMILESCC(=O)NCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H19FN2O2/c1-14(24)23-10-2-9-20(17-4-6-18(21)7-5-17)19-8-3-15(12-22)11-16(19)13-25-20/h3-8,11H,2,9-10,13H2,1H3,(H,23,24)
InChIKeyMJXCQDCWTBXXPG-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.39
Rot. Bonds5

About N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide

N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide (PubChem CID 527093) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide
PubChem CID527093
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC NameN-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide
SMILESCC(=O)NCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H19FN2O2/c1-14(24)23-10-2-9-20(17-4-6-18(21)7-5-17)19-8-3-15(12-22)11-16(19)13-25-20/h3-8,11H,2,9-10,13H2,1H3,(H,23,24)
InChIKeyMJXCQDCWTBXXPG-UHFFFAOYSA-N
XLogP3.39
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide (CID 527093) is N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide is CC(=O)NCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide?
The InChIKey is MJXCQDCWTBXXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-14(24)23-10-2-9-20(17-4-6-18(21)7-5-17)19-8-3-15(12-22)11-16(19)13-25-20/h3-8,11H,2,9-10,13H2,1H3,(H,23,24).
What are the key properties of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide?
N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide has a molecular weight of 338.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]acetamide is sourced from PubChem (CID 527093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).