N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide

C26H21NO3 — CID 42417778

IUPACN-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C#Cc1ccccc1)O2
InChIInChI=1S/C26H21NO3/c1-18(28)23-9-5-6-10-24(23)20-12-13-25-21(15-20)16-22(30-25)17-27-26(29)14-11-19-7-3-2-4-8-19/h2-10,12-13,15,22H,16-17H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyJEMGASSQGVGLJO-QFIPXVFZSA-N
MW395.46 g/mol
LogP4.03
Rot. Bonds4

About N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide

N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide (PubChem CID 42417778) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
PubChem CID42417778
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC NameN-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C#Cc1ccccc1)O2
InChIInChI=1S/C26H21NO3/c1-18(28)23-9-5-6-10-24(23)20-12-13-25-21(15-20)16-22(30-25)17-27-26(29)14-11-19-7-3-2-4-8-19/h2-10,12-13,15,22H,16-17H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyJEMGASSQGVGLJO-QFIPXVFZSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpropanamide
CID 26343807
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 42406034
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
CID 42345096
(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42169368
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylpentanamide
CID 45172673
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohexene-1-carboxamide
CID 26278177
1-[2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]ethanone
CID 118759914
(3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42449760
(3R)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42449762
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45165822

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide (CID 42417778) is N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide is CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C#Cc1ccccc1)O2.
What is the InChIKey of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide?
The InChIKey is JEMGASSQGVGLJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21NO3/c1-18(28)23-9-5-6-10-24(23)20-12-13-25-21(15-20)16-22(30-25)17-27-26(29)14-11-19-7-3-2-4-8-19/h2-10,12-13,15,22H,16-17H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide?
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide has a molecular weight of 395.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 42417778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).