ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate

C14H20O4 — CID 55071355

IUPACethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(C)(O)c1ccc(OCC)cc1
InChIInChI=1S/C14H20O4/c1-4-17-12-8-6-11(7-9-12)14(3,16)10-13(15)18-5-2/h6-9,16H,4-5,10H2,1-3H3
InChIKeyFQRSKVNFLLAFNS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate

ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate (PubChem CID 55071355) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
PubChem CID55071355
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(C)(O)c1ccc(OCC)cc1
InChIInChI=1S/C14H20O4/c1-4-17-12-8-6-11(7-9-12)14(3,16)10-13(15)18-5-2/h6-9,16H,4-5,10H2,1-3H3
InChIKeyFQRSKVNFLLAFNS-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
1-(tert-butylamino)-2-(4-ethoxyphenyl)propan-2-ol
CID 62773212
2-(4-ethoxyphenyl)-1-(methylamino)propan-2-ol
CID 62772806
ethyl 2-(4-ethoxyphenyl)-2,2-dimethoxyacetate
CID 19797954
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
N-(4-ethoxyphenyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025490
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate (CID 55071355) is ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate is CCOC(=O)CC(C)(O)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate?
The InChIKey is FQRSKVNFLLAFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-12-8-6-11(7-9-12)14(3,16)10-13(15)18-5-2/h6-9,16H,4-5,10H2,1-3H3.
What are the key properties of ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate?
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate is sourced from PubChem (CID 55071355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).