ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate

C13H14ClFO2 — CID 177493092

IUPACethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C\[C@](F)(Cl)Cc1ccccc1
InChIInChI=1S/C13H14ClFO2/c1-2-17-12(16)8-9-13(14,15)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-/t13-/m1/s1
InChIKeyWTURVPYCLLBVRT-LJTDUEICSA-N
MW256.70 g/mol
LogP3.25
Rot. Bonds5

About ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate

ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate (PubChem CID 177493092) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
PubChem CID177493092
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Nameethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C\[C@](F)(Cl)Cc1ccccc1
InChIInChI=1S/C13H14ClFO2/c1-2-17-12(16)8-9-13(14,15)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-/t13-/m1/s1
InChIKeyWTURVPYCLLBVRT-LJTDUEICSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 71480711
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CID 11334934
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
CID 102343029
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
CID 102461541
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate?
The IUPAC name of ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate (CID 177493092) is ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate is CCOC(=O)/C=C\[C@](F)(Cl)Cc1ccccc1.
What is the InChIKey of ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate?
The InChIKey is WTURVPYCLLBVRT-LJTDUEICSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-2-17-12(16)8-9-13(14,15)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-/t13-/m1/s1.
What are the key properties of ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate?
ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate has a molecular weight of 256.70 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate is sourced from PubChem (CID 177493092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).