3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid

C21H22ClNO4 — CID 164969282

IUPAC3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)NCCc1ccc2c(c1)OCC2)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO4/c22-18-5-3-15(4-6-18)17(13-21(25)26)12-20(24)23-9-7-14-1-2-16-8-10-27-19(16)11-14/h1-6,11,17H,7-10,12-13H2,(H,23,24)(H,25,26)
InChIKeyFFSRGJRDEHDIQN-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.58
Rot. Bonds8

About 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid

3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 164969282) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid
PubChem CID164969282
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)NCCc1ccc2c(c1)OCC2)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO4/c22-18-5-3-15(4-6-18)17(13-21(25)26)12-20(24)23-9-7-14-1-2-16-8-10-27-19(16)11-14/h1-6,11,17H,7-10,12-13H2,(H,23,24)(H,25,26)
InChIKeyFFSRGJRDEHDIQN-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 16591862
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propanamide
CID 115162653
2-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]acetamide
CID 122136652
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 71754796
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
CID 165121477
2-(2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 82415104
6-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 130750027
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110792404
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid (CID 164969282) is 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid is O=C(O)CC(CC(=O)NCCc1ccc2c(c1)OCC2)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is FFSRGJRDEHDIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c22-18-5-3-15(4-6-18)17(13-21(25)26)12-20(24)23-9-7-14-1-2-16-8-10-27-19(16)11-14/h1-6,11,17H,7-10,12-13H2,(H,23,24)(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid?
3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 387.86 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164969282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).