ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate

C15H17ClF2O4 — CID 10958589

IUPACethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate
SMILESCCOC(=O)/C=C(\OCC)C(F)(F)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClF2O4/c1-3-21-12(9-13(19)22-4-2)15(17,18)14(20)10-5-7-11(16)8-6-10/h5-9,14,20H,3-4H2,1-2H3/b12-9-
InChIKeyRDIKOOLIKYOTOU-XFXZXTDPSA-N
MW334.75 g/mol
LogP3.49
Rot. Bonds7

About ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate

ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate (PubChem CID 10958589) has the molecular formula C15H17ClF2O4 and a molecular weight of 334.75 g/mol. Its IUPAC name is ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate
PubChem CID10958589
Molecular FormulaC15H17ClF2O4
Molecular Weight334.75 g/mol
Exact Mass334.08
IUPAC Nameethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate
SMILESCCOC(=O)/C=C(\OCC)C(F)(F)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClF2O4/c1-3-21-12(9-13(19)22-4-2)15(17,18)14(20)10-5-7-11(16)8-6-10/h5-9,14,20H,3-4H2,1-2H3/b12-9-
InChIKeyRDIKOOLIKYOTOU-XFXZXTDPSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.49
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 (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
CID 46895976
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
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
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
CID 15325386

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate?
The IUPAC name of ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate (CID 10958589) is ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate?
The canonical SMILES for ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate is CCOC(=O)/C=C(\OCC)C(F)(F)C(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate?
The InChIKey is RDIKOOLIKYOTOU-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17ClF2O4/c1-3-21-12(9-13(19)22-4-2)15(17,18)14(20)10-5-7-11(16)8-6-10/h5-9,14,20H,3-4H2,1-2H3/b12-9-.
What are the key properties of ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate?
ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate has a molecular weight of 334.75 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate is sourced from PubChem (CID 10958589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).