ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate

C15H17NO5 — CID 171898085

IUPACethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1C(=O)CC#N
InChIInChI=1S/C15H17NO5/c1-2-21-14(19)9-13(18)15(20)11-6-4-3-5-10(11)12(17)7-8-16/h3-6,13,15,18,20H,2,7,9H2,1H3
InChIKeyIJNMHLSCAQSBCN-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.13
Rot. Bonds7

About ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171898085) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171898085
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1C(=O)CC#N
InChIInChI=1S/C15H17NO5/c1-2-21-14(19)9-13(18)15(20)11-6-4-3-5-10(11)12(17)7-8-16/h3-6,13,15,18,20H,2,7,9H2,1H3
InChIKeyIJNMHLSCAQSBCN-UHFFFAOYSA-N
XLogP1.13
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide
CID 171899877
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate (CID 171898085) is ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccccc1C(=O)CC#N.
What is the InChIKey of ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is IJNMHLSCAQSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-21-14(19)9-13(18)15(20)11-6-4-3-5-10(11)12(17)7-8-16/h3-6,13,15,18,20H,2,7,9H2,1H3.
What are the key properties of ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 291.30 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).