diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate

C18H20BrNO4 — CID 11731972

IUPACdiethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate
SMILESCCOC(=O)C(CC#N)(C/C(Br)=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20BrNO4/c1-3-23-16(21)18(10-11-20,17(22)24-4-2)13-15(19)12-14-8-6-5-7-9-14/h5-9,12H,3-4,10,13H2,1-2H3/b15-12-
InChIKeyISWJSTZKRSNAJH-QINSGFPZSA-N
MW394.27 g/mol
LogP3.84
Rot. Bonds8

About diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate

diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate (PubChem CID 11731972) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate
PubChem CID11731972
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Namediethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate
SMILESCCOC(=O)C(CC#N)(C/C(Br)=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20BrNO4/c1-3-23-16(21)18(10-11-20,17(22)24-4-2)13-15(19)12-14-8-6-5-7-9-14/h5-9,12H,3-4,10,13H2,1-2H3/b15-12-
InChIKeyISWJSTZKRSNAJH-QINSGFPZSA-N
XLogP3.84
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate?
The IUPAC name of diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate (CID 11731972) is diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate?
The canonical SMILES for diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate is CCOC(=O)C(CC#N)(C/C(Br)=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate?
The InChIKey is ISWJSTZKRSNAJH-QINSGFPZSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-3-23-16(21)18(10-11-20,17(22)24-4-2)13-15(19)12-14-8-6-5-7-9-14/h5-9,12H,3-4,10,13H2,1-2H3/b15-12-.
What are the key properties of diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate?
diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate has a molecular weight of 394.27 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate is sourced from PubChem (CID 11731972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).