[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate

C15H17NO5 — CID 8673273

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17NO5/c1-2-3-4-15(18)21-10-14(17)16-11-5-6-12-13(9-11)20-8-7-19-12/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)/b4-3+
InChIKeyHCEXPRYWFGSVIU-ONEGZZNKSA-N
MW291.30 g/mol
LogP1.91
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673273) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673273
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17NO5/c1-2-3-4-15(18)21-10-14(17)16-11-5-6-12-13(9-11)20-8-7-19-12/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)/b4-3+
InChIKeyHCEXPRYWFGSVIU-ONEGZZNKSA-N
XLogP1.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673408
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673185
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724886
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate (CID 8673273) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is HCEXPRYWFGSVIU-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-3-4-15(18)21-10-14(17)16-11-5-6-12-13(9-11)20-8-7-19-12/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)/b4-3+.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8673273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).