ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate

C22H23NO6 — CID 110344635

IUPACethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23NO6/c1-2-27-22(26)16-6-3-4-7-17(16)23-21(25)9-5-8-18(24)15-10-11-19-20(14-15)29-13-12-28-19/h3-4,6-7,10-11,14H,2,5,8-9,12-13H2,1H3,(H,23,25)
InChIKeyJJLYDISXNREECC-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.63
Rot. Bonds8

About ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate

ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate (PubChem CID 110344635) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate
PubChem CID110344635
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23NO6/c1-2-27-22(26)16-6-3-4-7-17(16)23-21(25)9-5-8-18(24)15-10-11-19-20(14-15)29-13-12-28-19/h3-4,6-7,10-11,14H,2,5,8-9,12-13H2,1H3,(H,23,25)
InChIKeyJJLYDISXNREECC-UHFFFAOYSA-N
XLogP3.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[5-(4-fluorophenyl)-5-oxopentanoyl]amino]benzoate
CID 110298164
N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
CID 110344599
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-5-oxopentanamide
CID 110344578
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 2312808
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
ethyl 2-[(5-oxo-5-thiophen-2-ylpentanoyl)amino]benzoate
CID 31782399
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoate
CID 17310220
ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9445248
ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate (CID 110344635) is ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate?
The InChIKey is JJLYDISXNREECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-2-27-22(26)16-6-3-4-7-17(16)23-21(25)9-5-8-18(24)15-10-11-19-20(14-15)29-13-12-28-19/h3-4,6-7,10-11,14H,2,5,8-9,12-13H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate?
ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 110344635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).