ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate

C22H25NO3 — CID 18624151

IUPACethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
SMILESCCOC(=O)C(C#N)C(C)(Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C22H25NO3/c1-4-26-21(24)20(16-23)22(2,14-17-8-6-5-7-9-17)15-18-10-12-19(25-3)13-11-18/h5-13,20H,4,14-15H2,1-3H3
InChIKeyIPHYKENBQBGSOX-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.19
Rot. Bonds8

About ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate

ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate (PubChem CID 18624151) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
PubChem CID18624151
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
SMILESCCOC(=O)C(C#N)C(C)(Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C22H25NO3/c1-4-26-21(24)20(16-23)22(2,14-17-8-6-5-7-9-17)15-18-10-12-19(25-3)13-11-18/h5-13,20H,4,14-15H2,1-3H3
InChIKeyIPHYKENBQBGSOX-UHFFFAOYSA-N
XLogP4.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
CID 63271146
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate
CID 56998715
ethyl 2-cyano-2-(4-methoxy-2-phenylmethoxyphenyl)acetate
CID 138968204
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate?
The IUPAC name of ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate (CID 18624151) is ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate?
The canonical SMILES for ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate is CCOC(=O)C(C#N)C(C)(Cc1ccccc1)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate?
The InChIKey is IPHYKENBQBGSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-26-21(24)20(16-23)22(2,14-17-8-6-5-7-9-17)15-18-10-12-19(25-3)13-11-18/h5-13,20H,4,14-15H2,1-3H3.
What are the key properties of ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate?
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate has a molecular weight of 351.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 18624151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).