[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C18H15ClO3 — CID 7860673

IUPAC[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO3/c1-13(18(21)15-8-10-16(19)11-9-15)22-17(20)12-7-14-5-3-2-4-6-14/h2-13H,1H3/b12-7+/t13-/m1/s1
InChIKeyYBUXNQCKHGUYEQ-BWODNOAJSA-N
MW314.77 g/mol
LogP4.17
Rot. Bonds5

About [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 7860673) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID7860673
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO3/c1-13(18(21)15-8-10-16(19)11-9-15)22-17(20)12-7-14-5-3-2-4-6-14/h2-13H,1H3/b12-7+/t13-/m1/s1
InChIKeyYBUXNQCKHGUYEQ-BWODNOAJSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874223
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787225
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8564986
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516318

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 7860673) is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is YBUXNQCKHGUYEQ-BWODNOAJSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-13(18(21)15-8-10-16(19)11-9-15)22-17(20)12-7-14-5-3-2-4-6-14/h2-13H,1H3/b12-7+/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 314.77 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).