2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C16H17NO3 — CID 8880237

IUPAC2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(=O)COC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H17NO3/c1-11(2)14-6-4-13(5-7-14)8-15(9-17)16(19)20-10-12(3)18/h4-8,11H,10H2,1-3H3/b15-8+
InChIKeyMMRIZJPUWIHGJL-OVCLIPMQSA-N
MW271.32 g/mol
LogP2.85
Rot. Bonds5

About 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8880237) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8880237
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(=O)COC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H17NO3/c1-11(2)14-6-4-13(5-7-14)8-15(9-17)16(19)20-10-12(3)18/h4-8,11H,10H2,1-3H3/b15-8+
InChIKeyMMRIZJPUWIHGJL-OVCLIPMQSA-N
XLogP2.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-(4-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580872
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880293
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880488
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580800
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880449
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580785
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880486
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8880237) is 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(=O)COC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is MMRIZJPUWIHGJL-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(2)14-6-4-13(5-7-14)8-15(9-17)16(19)20-10-12(3)18/h4-8,11H,10H2,1-3H3/b15-8+.
What are the key properties of 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 271.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8880237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).