(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate

C21H17NO4 — CID 175544686

IUPAC(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO4/c1-15(23)12-13-19(24)26-21(25)18(14-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-13H2,1H3
InChIKeyGJVYPBVFDZROKR-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.45
Rot. Bonds6

About (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate

(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate (PubChem CID 175544686) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate.

Molecular Properties

Compound Name(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
PubChem CID175544686
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO4/c1-15(23)12-13-19(24)26-21(25)18(14-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-13H2,1H3
InChIKeyGJVYPBVFDZROKR-UHFFFAOYSA-N
XLogP3.45
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
[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
[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 23110356
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 176898545
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid
CID 70540371
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate?
The IUPAC name of (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate (CID 175544686) is (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate.
What is the SMILES notation for (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate?
The canonical SMILES for (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate is CC(=O)CCC(=O)OC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate?
The InChIKey is GJVYPBVFDZROKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-15(23)12-13-19(24)26-21(25)18(14-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-13H2,1H3.
What are the key properties of (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate?
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate has a molecular weight of 347.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate is sourced from PubChem (CID 175544686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).