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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Related Compounds

2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
CID 119206567
N-[(4-fluorophenyl)methyl]-3-methyl-N-pentyl-1,2-oxazole-5-carboxamide
CID 78810477
2-amino-N-[(4-fluorophenyl)methyl]-N-pentylacetamide;hydrochloride
CID 119270984
N-ethyl-3-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 95324426
N-[2-[(4-fluorophenyl)methyl-pentylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86963688
(4E)-N,N-dibenzyl-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156285
N-butyl-N-[(4-fluorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 74240716
5-methyl-N,N-dipentylfuran-2-carboxamide
CID 3319656
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-N-pentylthieno[3,2-d]pyrazole-5-carboxamide
CID 55495175
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
CID 87013763
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-methyl-N-pentylpiperidine-4-carboxamide;hydrochloride
CID 120618183

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).