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

C26H23NO4 — CID 42169368

IUPAC(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H]1Cc3ccccc3O1)O2
InChIInChI=1S/C26H23NO4/c1-16(28)21-7-3-4-8-22(21)17-10-11-24-19(12-17)13-20(30-24)15-27-26(29)25-14-18-6-2-5-9-23(18)31-25/h2-12,20,25H,13-15H2,1H3,(H,27,29)/t20-,25-/m0/s1
InChIKeyARBPLWCGPWLODI-CPJSRVTESA-N
MW413.47 g/mol
LogP3.98
Rot. Bonds5

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

(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 42169368) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID42169368
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H]1Cc3ccccc3O1)O2
InChIInChI=1S/C26H23NO4/c1-16(28)21-7-3-4-8-22(21)17-10-11-24-19(12-17)13-20(30-24)15-27-26(29)25-14-18-6-2-5-9-23(18)31-25/h2-12,20,25H,13-15H2,1H3,(H,27,29)/t20-,25-/m0/s1
InChIKeyARBPLWCGPWLODI-CPJSRVTESA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[[(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]-5-oxopyrrolidine-2-carboxamide
CID 45165822
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-[[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
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
CID 42417778
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylpentanamide
CID 45172673
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
CID 42345096
1-[2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]ethanone
CID 118759914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 42169368) is (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H]1Cc3ccccc3O1)O2.
What is the InChIKey of (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ARBPLWCGPWLODI-CPJSRVTESA-N. The full InChI is InChI=1S/C26H23NO4/c1-16(28)21-7-3-4-8-22(21)17-10-11-24-19(12-17)13-20(30-24)15-27-26(29)25-14-18-6-2-5-9-23(18)31-25/h2-12,20,25H,13-15H2,1H3,(H,27,29)/t20-,25-/m0/s1.
What are the key properties of (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42169368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).