[(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate

C24H20ClFO2 — CID 165413308

IUPAC[(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate
SMILESO=C(O[C@@H](/C=C/c1ccccc1)CCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C24H20ClFO2/c25-22-12-7-13-23(26)21(22)17-16-20(15-14-18-8-3-1-4-9-18)28-24(27)19-10-5-2-6-11-19/h1-15,20H,16-17H2/b15-14+/t20-/m0/s1
InChIKeySYEAOHOZJGYXOI-JWHUVLAVSA-N
MW394.87 g/mol
LogP6.35
Rot. Bonds7

About [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate

[(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate (PubChem CID 165413308) has the molecular formula C24H20ClFO2 and a molecular weight of 394.87 g/mol. Its IUPAC name is [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate
PubChem CID165413308
Molecular FormulaC24H20ClFO2
Molecular Weight394.87 g/mol
Exact Mass394.11
IUPAC Name[(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate
SMILESO=C(O[C@@H](/C=C/c1ccccc1)CCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C24H20ClFO2/c25-22-12-7-13-23(26)21(22)17-16-20(15-14-18-8-3-1-4-9-18)28-24(27)19-10-5-2-6-11-19/h1-15,20H,16-17H2/b15-14+/t20-/m0/s1
InChIKeySYEAOHOZJGYXOI-JWHUVLAVSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.87
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate?
The IUPAC name of [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate (CID 165413308) is [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate.
What is the SMILES notation for [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate?
The canonical SMILES for [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate is O=C(O[C@@H](/C=C/c1ccccc1)CCc1c(F)cccc1Cl)c1ccccc1.
What is the InChIKey of [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate?
The InChIKey is SYEAOHOZJGYXOI-JWHUVLAVSA-N. The full InChI is InChI=1S/C24H20ClFO2/c25-22-12-7-13-23(26)21(22)17-16-20(15-14-18-8-3-1-4-9-18)28-24(27)19-10-5-2-6-11-19/h1-15,20H,16-17H2/b15-14+/t20-/m0/s1.
What are the key properties of [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate?
[(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate has a molecular weight of 394.87 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-(2-chloro-6-fluorophenyl)-1-phenylpent-1-en-3-yl] benzoate is sourced from PubChem (CID 165413308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).