ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate

C13H13NO3 — CID 145290275

IUPACethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
SMILESCCOC(=O)C(O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)12(15)8-7-10-3-5-11(9-14)6-4-10/h3-8,12,15H,2H2,1H3/b8-7+
InChIKeyMGIRHEDGCLPFHK-BQYQJAHWSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds4

About ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate

ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate (PubChem CID 145290275) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
PubChem CID145290275
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
SMILESCCOC(=O)C(O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)12(15)8-7-10-3-5-11(9-14)6-4-10/h3-8,12,15H,2H2,1H3/b8-7+
InChIKeyMGIRHEDGCLPFHK-BQYQJAHWSA-N
XLogP1.50
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
CID 71416635
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-(2-ethoxyethenyl)benzonitrile
CID 131843899
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
benzonitrile;ethyl acetate;hydrate
CID 174550045
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8602259
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate?
The IUPAC name of ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate (CID 145290275) is ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate?
The canonical SMILES for ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate is CCOC(=O)C(O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate?
The InChIKey is MGIRHEDGCLPFHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)12(15)8-7-10-3-5-11(9-14)6-4-10/h3-8,12,15H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate?
ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate is sourced from PubChem (CID 145290275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).