phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C18H13ClO5 — CID 8660952

IUPACphenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)OCC(=O)c1ccccc1
InChIInChI=1S/C18H13ClO5/c19-14-8-12(9-16-18(14)24-11-23-16)6-7-17(21)22-10-15(20)13-4-2-1-3-5-13/h1-9H,10-11H2/b7-6+
InChIKeyQIHZNJOQTRJFHL-VOTSOKGWSA-N
MW344.75 g/mol
LogP3.51
Rot. Bonds5

About phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8660952) has the molecular formula C18H13ClO5 and a molecular weight of 344.75 g/mol. Its IUPAC name is phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8660952
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Namephenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)OCC(=O)c1ccccc1
InChIInChI=1S/C18H13ClO5/c19-14-8-12(9-16-18(14)24-11-23-16)6-7-17(21)22-10-15(20)13-4-2-1-3-5-13/h1-9H,10-11H2/b7-6+
InChIKeyQIHZNJOQTRJFHL-VOTSOKGWSA-N
XLogP3.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673961
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674005
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674007
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660928
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632948
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8660952) is phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is QIHZNJOQTRJFHL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H13ClO5/c19-14-8-12(9-16-18(14)24-11-23-16)6-7-17(21)22-10-15(20)13-4-2-1-3-5-13/h1-9H,10-11H2/b7-6+.
What are the key properties of phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 344.75 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8660952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).