phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate

C18H16O4 — CID 2541811

IUPACphenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-21-17-10-6-5-9-15(17)11-12-18(20)22-13-16(19)14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+
InChIKeyXJYYIHYWOBREER-VAWYXSNFSA-N
MW296.32 g/mol
LogP3.13
Rot. Bonds6

About phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate

phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 2541811) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID2541811
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namephenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-21-17-10-6-5-9-15(17)11-12-18(20)22-13-16(19)14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+
InChIKeyXJYYIHYWOBREER-VAWYXSNFSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8935775
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 2541811) is phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is XJYYIHYWOBREER-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-17-10-6-5-9-15(17)11-12-18(20)22-13-16(19)14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+.
What are the key properties of phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate?
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2541811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).