ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate

C22H23NO4 — CID 162742413

IUPACethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Cc2c(C)cccc2C)cc(C#N)c1O
InChIInChI=1S/C22H23NO4/c1-4-27-21(25)9-8-20(24)19-12-16(10-17(13-23)22(19)26)11-18-14(2)6-5-7-15(18)3/h5-7,10,12,26H,4,8-9,11H2,1-3H3
InChIKeyRXOCKUGUFJOIFR-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.00
Rot. Bonds7

About ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate

ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate (PubChem CID 162742413) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
PubChem CID162742413
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Cc2c(C)cccc2C)cc(C#N)c1O
InChIInChI=1S/C22H23NO4/c1-4-27-21(25)9-8-20(24)19-12-16(10-17(13-23)22(19)26)11-18-14(2)6-5-7-15(18)3/h5-7,10,12,26H,4,8-9,11H2,1-3H3
InChIKeyRXOCKUGUFJOIFR-UHFFFAOYSA-N
XLogP4.00
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742716
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate (CID 162742413) is ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(Cc2c(C)cccc2C)cc(C#N)c1O.
What is the InChIKey of ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate?
The InChIKey is RXOCKUGUFJOIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-27-21(25)9-8-20(24)19-12-16(10-17(13-23)22(19)26)11-18-14(2)6-5-7-15(18)3/h5-7,10,12,26H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate?
ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate has a molecular weight of 365.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 162742413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).