[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C23H19NO5 — CID 8848297

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H19NO5/c25-20(17-7-10-21-22(14-17)28-13-3-12-27-21)15-29-23(26)11-9-18-8-6-16-4-1-2-5-19(16)24-18/h1-2,4-11,14H,3,12-13,15H2/b11-9+
InChIKeyBFPILGBRWSPYEC-PKNBQFBNSA-N
MW389.41 g/mol
LogP3.84
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 8848297) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID8848297
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H19NO5/c25-20(17-7-10-21-22(14-17)28-13-3-12-27-21)15-29-23(26)11-9-18-8-6-16-4-1-2-5-19(16)24-18/h1-2,4-11,14H,3,12-13,15H2/b11-9+
InChIKeyBFPILGBRWSPYEC-PKNBQFBNSA-N
XLogP3.84
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905025
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795855
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200360
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573686
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867797
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584895
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668089
(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
CID 29315549

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 8848297) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is BFPILGBRWSPYEC-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H19NO5/c25-20(17-7-10-21-22(14-17)28-13-3-12-27-21)15-29-23(26)11-9-18-8-6-16-4-1-2-5-19(16)24-18/h1-2,4-11,14H,3,12-13,15H2/b11-9+.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8848297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).