[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C15H17NO4 — CID 7654029

IUPAC[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C#N)cc1OC
InChIInChI=1S/C15H17NO4/c1-4-19-13-7-5-12(9-14(13)18-3)6-8-15(17)20-11(2)10-16/h5-9,11H,4H2,1-3H3/b8-6+/t11-/m0/s1
InChIKeyXFOGUBBXHHKJQS-IOCXFXADSA-N
MW275.30 g/mol
LogP2.56
Rot. Bonds6

About [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7654029) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7654029
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C#N)cc1OC
InChIInChI=1S/C15H17NO4/c1-4-19-13-7-5-12(9-14(13)18-3)6-8-15(17)20-11(2)10-16/h5-9,11H,4H2,1-3H3/b8-6+/t11-/m0/s1
InChIKeyXFOGUBBXHHKJQS-IOCXFXADSA-N
XLogP2.56
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.56
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

[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253548
1-cyanoethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 47004295
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7250466
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
3-(4-ethoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 719513

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7654029) is [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@@H](C)C#N)cc1OC.
What is the InChIKey of [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is XFOGUBBXHHKJQS-IOCXFXADSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-19-13-7-5-12(9-14(13)18-3)6-8-15(17)20-11(2)10-16/h5-9,11H,4H2,1-3H3/b8-6+/t11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 275.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).