ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium

C28H31I4N2O4V- — CID 159142887

IUPACethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium
SMILESCCOC(=O)/C(C#N)=C(\C)c1ccccc1.CCOC(=O)C(C#N)C(C)c1ccccc1.IC(I)I.[CH2-]I.[V]
InChIInChI=1S/C13H15NO2.C13H13NO2.CHI3.CH2I.V/c2*1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11;2-1(3)4;1-2;/h4-8,10,12H,3H2,1-2H3;4-8H,3H2,1-2H3;1H;1H2;/q;;;-1;/b;12-10+;;;
InChIKeyPEIFXHCENKVPIB-UKLMMHHFSA-N
MW1018.13 g/mol
LogP8.83
Rot. Bonds7

About ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium

ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium (PubChem CID 159142887) has the molecular formula C28H31I4N2O4V- and a molecular weight of 1018.13 g/mol. Its IUPAC name is ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium.

Molecular Properties

Compound Nameethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium
PubChem CID159142887
Molecular FormulaC28H31I4N2O4V-
Molecular Weight1018.13 g/mol
Exact Mass1017.79
IUPAC Nameethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium
SMILESCCOC(=O)/C(C#N)=C(\C)c1ccccc1.CCOC(=O)C(C#N)C(C)c1ccccc1.IC(I)I.[CH2-]I.[V]
InChIInChI=1S/C13H15NO2.C13H13NO2.CHI3.CH2I.V/c2*1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11;2-1(3)4;1-2;/h4-8,10,12H,3H2,1-2H3;4-8H,3H2,1-2H3;1H;1H2;/q;;;-1;/b;12-10+;;;
InChIKeyPEIFXHCENKVPIB-UKLMMHHFSA-N
XLogP8.83
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.13
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl (E)-2-cyano-3-[4-(2-hydroxyphenyl)phenyl]but-2-enoate
CID 75366207
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-propylhexyl 2-cyano-3-phenylbutanoate
CID 155021523
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate
CID 158643545
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium?
The IUPAC name of ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium (CID 159142887) is ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium.
What is the SMILES notation for ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium?
The canonical SMILES for ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium is CCOC(=O)/C(C#N)=C(\C)c1ccccc1.CCOC(=O)C(C#N)C(C)c1ccccc1.IC(I)I.[CH2-]I.[V].
What is the InChIKey of ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium?
The InChIKey is PEIFXHCENKVPIB-UKLMMHHFSA-N. The full InChI is InChI=1S/C13H15NO2.C13H13NO2.CHI3.CH2I.V/c2*1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11;2-1(3)4;1-2;/h4-8,10,12H,3H2,1-2H3;4-8H,3H2,1-2H3;1H;1H2;/q;;;-1;/b;12-10+;;;.
What are the key properties of ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium?
ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium has a molecular weight of 1018.13 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium is sourced from PubChem (CID 159142887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).