ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate

C22H20N2O3 — CID 69408236

IUPACethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)(Cc1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C22H20N2O3/c1-3-27-21(26)22(16(2)25,12-17-4-8-19(14-23)9-5-17)13-18-6-10-20(15-24)11-7-18/h4-11H,3,12-13H2,1-2H3
InChIKeySKKQYMLTIBOQCV-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate

ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate (PubChem CID 69408236) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
PubChem CID69408236
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nameethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)(Cc1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C22H20N2O3/c1-3-27-21(26)22(16(2)25,12-17-4-8-19(14-23)9-5-17)13-18-6-10-20(15-24)11-7-18/h4-11H,3,12-13H2,1-2H3
InChIKeySKKQYMLTIBOQCV-UHFFFAOYSA-N
XLogP3.35
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.35
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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Related Compounds

ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
benzonitrile;ethyl acetate;hydrate
CID 174550045
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate (CID 69408236) is ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccc(C#N)cc1)(Cc1ccc(C#N)cc1)C(C)=O.
What is the InChIKey of ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate?
The InChIKey is SKKQYMLTIBOQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-27-21(26)22(16(2)25,12-17-4-8-19(14-23)9-5-17)13-18-6-10-20(15-24)11-7-18/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate?
ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate has a molecular weight of 360.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 69408236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).