triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate

C20H23NO6 — CID 68831464

IUPACtriethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C#N)=C(C)C(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H23NO6/c1-5-25-17(22)16(13-21)14(4)20(18(23)26-6-2,19(24)27-7-3)15-11-9-8-10-12-15/h8-12H,5-7H2,1-4H3
InChIKeyYIOFQJAQPJZISX-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.45
Rot. Bonds8

About triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate

triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate (PubChem CID 68831464) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate
PubChem CID68831464
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Nametriethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C#N)=C(C)C(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H23NO6/c1-5-25-17(22)16(13-21)14(4)20(18(23)26-6-2,19(24)27-7-3)15-11-9-8-10-12-15/h8-12H,5-7H2,1-4H3
InChIKeyYIOFQJAQPJZISX-UHFFFAOYSA-N
XLogP2.45
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568

Frequently Asked Questions

What is the IUPAC name of triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate?
The IUPAC name of triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate (CID 68831464) is triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate?
The canonical SMILES for triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate is CCOC(=O)C(C#N)=C(C)C(C(=O)OCC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate?
The InChIKey is YIOFQJAQPJZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-5-25-17(22)16(13-21)14(4)20(18(23)26-6-2,19(24)27-7-3)15-11-9-8-10-12-15/h8-12H,5-7H2,1-4H3.
What are the key properties of triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate?
triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 68831464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).