1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone

C28H29NO2 — CID 71058664

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone
SMILESCC(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C28H29NO2/c1-28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)25-14-16-29(19-25)20-26(30)21-12-13-27-22(18-21)15-17-31-27/h2-13,18,25H,14-17,19-20H2,1H3/t25-/m1/s1
InChIKeyYONUBKTZVGUSSC-RUZDIDTESA-N
MW411.55 g/mol
LogP5.13
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone (PubChem CID 71058664) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone
PubChem CID71058664
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone
SMILESCC(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C28H29NO2/c1-28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)25-14-16-29(19-25)20-26(30)21-12-13-27-22(18-21)15-17-31-27/h2-13,18,25H,14-17,19-20H2,1H3/t25-/m1/s1
InChIKeyYONUBKTZVGUSSC-RUZDIDTESA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopyrrolidin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
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CID 79188551
2-(4-cyclopropylpiperazin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 61440412
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
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2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide
CID 76973416
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione
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CID 116555381
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405314
2-[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,3-dihydroxybutanedioic acid
CID 69305923
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884646
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone (CID 71058664) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone is CC(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YONUBKTZVGUSSC-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29NO2/c1-28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)25-14-16-29(19-25)20-26(30)21-12-13-27-22(18-21)15-17-31-27/h2-13,18,25H,14-17,19-20H2,1H3/t25-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 411.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3S)-3-(1,1-diphenylethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71058664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).