ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate

C15H19ClO4 — CID 46895976

IUPACethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
SMILESCCOC(=O)/C=C(\C[C@@H](O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C15H19ClO4/c1-3-19-13(10-15(18)20-4-2)9-14(17)11-5-7-12(16)8-6-11/h5-8,10,14,17H,3-4,9H2,1-2H3/b13-10+/t14-/m1/s1
InChIKeyQVTJNVUJWHRTGO-JWAFFJSPSA-N
MW298.77 g/mol
LogP3.25
Rot. Bonds7

About ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate

ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate (PubChem CID 46895976) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
PubChem CID46895976
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Nameethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
SMILESCCOC(=O)/C=C(\C[C@@H](O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C15H19ClO4/c1-3-19-13(10-15(18)20-4-2)9-14(17)11-5-7-12(16)8-6-11/h5-8,10,14,17H,3-4,9H2,1-2H3/b13-10+/t14-/m1/s1
InChIKeyQVTJNVUJWHRTGO-JWAFFJSPSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-ethoxy-5-hydroxy-5-phenylpent-2-enoate
CID 11572497
ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate
CID 10958589
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
CID 23420723
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate?
The IUPAC name of ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate (CID 46895976) is ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate is CCOC(=O)/C=C(\C[C@@H](O)c1ccc(Cl)cc1)OCC.
What is the InChIKey of ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate?
The InChIKey is QVTJNVUJWHRTGO-JWAFFJSPSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-3-19-13(10-15(18)20-4-2)9-14(17)11-5-7-12(16)8-6-11/h5-8,10,14,17H,3-4,9H2,1-2H3/b13-10+/t14-/m1/s1.
What are the key properties of ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate?
ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate has a molecular weight of 298.77 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate is sourced from PubChem (CID 46895976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).