[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C15H14N2O3 — CID 8884672

IUPAC[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C15H14N2O3/c1-3-19-14-6-4-12(5-7-14)8-13(10-17)15(18)20-11(2)9-16/h4-8,11H,3H2,1-2H3/b13-8+/t11-/m1/s1
InChIKeyHKXUBDYTPZWFKI-KAQJVSAMSA-N
MW270.29 g/mol
LogP2.45
Rot. Bonds5

About [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884672) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884672
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C15H14N2O3/c1-3-19-14-6-4-12(5-7-14)8-13(10-17)15(18)20-11(2)9-16/h4-8,11H,3H2,1-2H3/b13-8+/t11-/m1/s1
InChIKeyHKXUBDYTPZWFKI-KAQJVSAMSA-N
XLogP2.45
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537668
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537471
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884672) is [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C#N)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is HKXUBDYTPZWFKI-KAQJVSAMSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-19-14-6-4-12(5-7-14)8-13(10-17)15(18)20-11(2)9-16/h4-8,11H,3H2,1-2H3/b13-8+/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 270.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).