N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H26FNO3 — CID 55756438

IUPACN-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C22H26FNO3/c1-3-4-5-13-24(14-16-9-11-17(23)12-10-16)22(26)21-15(2)20-18(25)7-6-8-19(20)27-21/h9-12H,3-8,13-14H2,1-2H3
InChIKeyLTPGUINDJJIVHB-UHFFFAOYSA-N
MW371.45 g/mol
LogP5.08
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 55756438) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID55756438
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C22H26FNO3/c1-3-4-5-13-24(14-16-9-11-17(23)12-10-16)22(26)21-15(2)20-18(25)7-6-8-19(20)27-21/h9-12H,3-8,13-14H2,1-2H3
InChIKeyLTPGUINDJJIVHB-UHFFFAOYSA-N
XLogP5.08
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
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-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 55756438) is N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCCCCN(Cc1ccc(F)cc1)C(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LTPGUINDJJIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-3-4-5-13-24(14-16-9-11-17(23)12-10-16)22(26)21-15(2)20-18(25)7-6-8-19(20)27-21/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-N-pentyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55756438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).