[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C25H27NO6 — CID 24531475

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1
InChIInChI=1S/C25H27NO6/c1-2-23(28)26-19-8-5-17(6-9-19)20(27)16-32-24(29)25(11-3-4-12-25)18-7-10-21-22(15-18)31-14-13-30-21/h5-10,15H,2-4,11-14,16H2,1H3,(H,26,28)
InChIKeyCHRCFXXURHEUFO-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.04
Rot. Bonds7

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 24531475) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID24531475
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1
InChIInChI=1S/C25H27NO6/c1-2-23(28)26-19-8-5-17(6-9-19)20(27)16-32-24(29)25(11-3-4-12-25)18-7-10-21-22(15-18)31-14-13-30-21/h5-10,15H,2-4,11-14,16H2,1H3,(H,26,28)
InChIKeyCHRCFXXURHEUFO-UHFFFAOYSA-N
XLogP4.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531461
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866218
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531484
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-5-(propanoylamino)phenyl]cyclopentane-1-carboxamide
CID 55779910
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531539
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649060
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7560559
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989566
(2-morpholin-4-yl-2-oxoethyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989506
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 55480019
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989650

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 24531475) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is CHRCFXXURHEUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-2-23(28)26-19-8-5-17(6-9-19)20(27)16-32-24(29)25(11-3-4-12-25)18-7-10-21-22(15-18)31-14-13-30-21/h5-10,15H,2-4,11-14,16H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 24531475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).