diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate

C20H23BrO4 — CID 177389121

IUPACdiethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#Cc1ccccc1)(C/C=C\CBr)C(=O)OCC
InChIInChI=1S/C20H23BrO4/c1-3-24-18(22)20(14-8-9-16-21,19(23)25-4-2)15-10-13-17-11-6-5-7-12-17/h5-9,11-12H,3-4,14-16H2,1-2H3/b9-8-
InChIKeyLZUPOVRVCBEYRF-HJWRWDBZSA-N
MW407.30 g/mol
LogP3.88
Rot. Bonds8

About diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate

diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate (PubChem CID 177389121) has the molecular formula C20H23BrO4 and a molecular weight of 407.30 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
PubChem CID177389121
Molecular FormulaC20H23BrO4
Molecular Weight407.30 g/mol
Exact Mass406.08
IUPAC Namediethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#Cc1ccccc1)(C/C=C\CBr)C(=O)OCC
InChIInChI=1S/C20H23BrO4/c1-3-24-18(22)20(14-8-9-16-21,19(23)25-4-2)15-10-13-17-11-6-5-7-12-17/h5-9,11-12H,3-4,14-16H2,1-2H3/b9-8-
InChIKeyLZUPOVRVCBEYRF-HJWRWDBZSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
CID 139254329

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate (CID 177389121) is diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate is CCOC(=O)C(CC#Cc1ccccc1)(C/C=C\CBr)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The InChIKey is LZUPOVRVCBEYRF-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H23BrO4/c1-3-24-18(22)20(14-8-9-16-21,19(23)25-4-2)15-10-13-17-11-6-5-7-12-17/h5-9,11-12H,3-4,14-16H2,1-2H3/b9-8-.
What are the key properties of diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate has a molecular weight of 407.30 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate is sourced from PubChem (CID 177389121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).