propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C14H15NO2 — CID 15317941

IUPACpropan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OC(C)C)cc1
InChIInChI=1S/C14H15NO2/c1-10(2)17-14(16)13(9-15)8-12-6-4-11(3)5-7-12/h4-8,10H,1-3H3/b13-8+
InChIKeyVYDYIBSPGNCPRW-MDWZMJQESA-N
MW229.28 g/mol
LogP2.85
Rot. Bonds3

About propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 15317941) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID15317941
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namepropan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OC(C)C)cc1
InChIInChI=1S/C14H15NO2/c1-10(2)17-14(16)13(9-15)8-12-6-4-11(3)5-7-12/h4-8,10H,1-3H3/b13-8+
InChIKeyVYDYIBSPGNCPRW-MDWZMJQESA-N
XLogP2.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4806314
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880895
cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880585
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739643
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880674
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 15317941) is propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is VYDYIBSPGNCPRW-MDWZMJQESA-N. The full InChI is InChI=1S/C14H15NO2/c1-10(2)17-14(16)13(9-15)8-12-6-4-11(3)5-7-12/h4-8,10H,1-3H3/b13-8+.
What are the key properties of propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 15317941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).