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

C18H13Cl3O3 — CID 2479775

IUPAC[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H13Cl3O3/c1-11(18(23)13-3-2-4-14(19)10-13)24-17(22)8-6-12-5-7-15(20)16(21)9-12/h2-11H,1H3/b8-6+/t11-/m0/s1
InChIKeyFBJOFLQNGVEWSB-IOCXFXADSA-N
MW383.66 g/mol
LogP5.47
Rot. Bonds5

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

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 2479775) has the molecular formula C18H13Cl3O3 and a molecular weight of 383.66 g/mol. Its IUPAC name is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID2479775
Molecular FormulaC18H13Cl3O3
Molecular Weight383.66 g/mol
Exact Mass381.99
IUPAC Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H13Cl3O3/c1-11(18(23)13-3-2-4-14(19)10-13)24-17(22)8-6-12-5-7-15(20)16(21)9-12/h2-11H,1H3/b8-6+/t11-/m0/s1
InChIKeyFBJOFLQNGVEWSB-IOCXFXADSA-N
XLogP5.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.47
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-(3-chlorophenyl)prop-2-enoate
CID 7787225
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636808
[(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-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8650801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 2479775) is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FBJOFLQNGVEWSB-IOCXFXADSA-N. The full InChI is InChI=1S/C18H13Cl3O3/c1-11(18(23)13-3-2-4-14(19)10-13)24-17(22)8-6-12-5-7-15(20)16(21)9-12/h2-11H,1H3/b8-6+/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 383.66 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2479775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).