[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C20H19ClO3 — CID 7874223

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClO3/c1-3-15-4-9-17(10-5-15)20(23)14(2)24-19(22)13-8-16-6-11-18(21)12-7-16/h4-14H,3H2,1-2H3/b13-8+/t14-/m0/s1
InChIKeyWMQRKYSFUPMILG-CZAWJFPGSA-N
MW342.82 g/mol
LogP4.73
Rot. Bonds6

About [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7874223) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7874223
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClO3/c1-3-15-4-9-17(10-5-15)20(23)14(2)24-19(22)13-8-16-6-11-18(21)12-7-16/h4-14H,3H2,1-2H3/b13-8+/t14-/m0/s1
InChIKeyWMQRKYSFUPMILG-CZAWJFPGSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 54.73
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

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(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
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786951
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253548
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8564986
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734890

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7874223) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is CCc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is WMQRKYSFUPMILG-CZAWJFPGSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-3-15-4-9-17(10-5-15)20(23)14(2)24-19(22)13-8-16-6-11-18(21)12-7-16/h4-14H,3H2,1-2H3/b13-8+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 342.82 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7874223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).