[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

C28H33NO7 — CID 55326064

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C28H33NO7/c1-3-14-33-23-10-7-20(17-25(23)32-4-2)8-12-28(31)36-19-27(30)29-13-5-6-22(29)21-9-11-24-26(18-21)35-16-15-34-24/h7-12,17-18,22H,3-6,13-16,19H2,1-2H3/b12-8+
InChIKeyGWLVWSDAKVGVLX-XYOKQWHBSA-N
MW495.57 g/mol
LogP4.57
Rot. Bonds10

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 55326064) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID55326064
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C28H33NO7/c1-3-14-33-23-10-7-20(17-25(23)32-4-2)8-12-28(31)36-19-27(30)29-13-5-6-22(29)21-9-11-24-26(18-21)35-16-15-34-24/h7-12,17-18,22H,3-6,13-16,19H2,1-2H3/b12-8+
InChIKeyGWLVWSDAKVGVLX-XYOKQWHBSA-N
XLogP4.57
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 55326064) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1OCC.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is GWLVWSDAKVGVLX-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H33NO7/c1-3-14-33-23-10-7-20(17-25(23)32-4-2)8-12-28(31)36-19-27(30)29-13-5-6-22(29)21-9-11-24-26(18-21)35-16-15-34-24/h7-12,17-18,22H,3-6,13-16,19H2,1-2H3/b12-8+.
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 495.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55326064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).