[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C18H20N2O5 — CID 7250466

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C18H20N2O5/c1-4-24-16-7-5-13(9-17(16)23-3)6-8-18(22)25-11-15(21)14(10-19)12(2)20/h5-9,14,20H,4,11H2,1-3H3/b8-6+,20-12+/t14-/m0/s1
InChIKeyJECCBHYZCJAAFJ-VNVSZUHWSA-N
MW344.37 g/mol
LogP2.40
Rot. Bonds9

About [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7250466) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7250466
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C18H20N2O5/c1-4-24-16-7-5-13(9-17(16)23-3)6-8-18(22)25-11-15(21)14(10-19)12(2)20/h5-9,14,20H,4,11H2,1-3H3/b8-6+,20-12+/t14-/m0/s1
InChIKeyJECCBHYZCJAAFJ-VNVSZUHWSA-N
XLogP2.40
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 7956623
[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654029
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458303
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 27268031
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7250466) is [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JECCBHYZCJAAFJ-VNVSZUHWSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-24-16-7-5-13(9-17(16)23-3)6-8-18(22)25-11-15(21)14(10-19)12(2)20/h5-9,14,20H,4,11H2,1-3H3/b8-6+,20-12+/t14-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 344.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7250466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).