2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate

C22H23NO2 — CID 58021157

IUPAC2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCCC(C)COC(=O)/C(C#N)=C(/c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C22H23NO2/c1-4-16(2)15-25-22(24)20(14-23)21(18-8-6-5-7-9-18)19-12-10-17(3)11-13-19/h5-13,16H,4,15H2,1-3H3/b21-20-
InChIKeyIBVDWUMQMGYZAR-MRCUWXFGSA-N
MW333.43 g/mol
LogP4.91
Rot. Bonds6

About 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate

2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate (PubChem CID 58021157) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
PubChem CID58021157
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCCC(C)COC(=O)/C(C#N)=C(/c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C22H23NO2/c1-4-16(2)15-25-22(24)20(14-23)21(18-8-6-5-7-9-18)19-12-10-17(3)11-13-19/h5-13,16H,4,15H2,1-3H3/b21-20-
InChIKeyIBVDWUMQMGYZAR-MRCUWXFGSA-N
XLogP4.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.91
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

2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate?
The IUPAC name of 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate (CID 58021157) is 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate is CCC(C)COC(=O)/C(C#N)=C(/c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate?
The InChIKey is IBVDWUMQMGYZAR-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H23NO2/c1-4-16(2)15-25-22(24)20(14-23)21(18-8-6-5-7-9-18)19-12-10-17(3)11-13-19/h5-13,16H,4,15H2,1-3H3/b21-20-.
What are the key properties of 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate?
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 58021157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).