cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C13H13NO4 — CID 8664719

IUPACcyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC#N)cc(OC)c1
InChIInChI=1S/C13H13NO4/c1-16-11-7-10(8-12(9-11)17-2)3-4-13(15)18-6-5-14/h3-4,7-9H,6H2,1-2H3/b4-3+
InChIKeyYAQMFTYRRQIWPH-ONEGZZNKSA-N
MW247.25 g/mol
LogP1.78
Rot. Bonds5

About cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664719) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namecyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664719
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namecyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC#N)cc(OC)c1
InChIInChI=1S/C13H13NO4/c1-16-11-7-10(8-12(9-11)17-2)3-4-13(15)18-6-5-14/h3-4,7-9H,6H2,1-2H3/b4-3+
InChIKeyYAQMFTYRRQIWPH-ONEGZZNKSA-N
XLogP1.78
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.78
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

4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 56825639
3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70289530
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664840
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665539
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664895

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664719) is cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC#N)cc(OC)c1.
What is the InChIKey of cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YAQMFTYRRQIWPH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-11-7-10(8-12(9-11)17-2)3-4-13(15)18-6-5-14/h3-4,7-9H,6H2,1-2H3/b4-3+.
What are the key properties of cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).