ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate

C13H14FNO4 — CID 171897408

IUPACethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO4/c1-2-19-12(17)6-11(16)13(18)9-4-3-8(7-15)5-10(9)14/h3-5,11,13,16,18H,2,6H2,1H3
InChIKeyKZWGCGUUOPDTMK-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.04
Rot. Bonds5

About ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate

ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171897408) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171897408
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO4/c1-2-19-12(17)6-11(16)13(18)9-4-3-8(7-15)5-10(9)14/h3-5,11,13,16,18H,2,6H2,1H3
InChIKeyKZWGCGUUOPDTMK-UHFFFAOYSA-N
XLogP1.04
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate
CID 90326464
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate (CID 171897408) is ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(C#N)cc1F.
What is the InChIKey of ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is KZWGCGUUOPDTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-19-12(17)6-11(16)13(18)9-4-3-8(7-15)5-10(9)14/h3-5,11,13,16,18H,2,6H2,1H3.
What are the key properties of ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 267.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).