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

C20H19ClO5 — CID 7845689

IUPAC[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C20H19ClO5/c1-13(19(23)14-7-10-16(21)11-8-14)26-18(22)12-9-15-5-4-6-17(24-2)20(15)25-3/h4-13H,1-3H3/b12-9+/t13-/m1/s1
InChIKeyPVQMOERAJZPIHO-CNELAYHGSA-N
MW374.82 g/mol
LogP4.18
Rot. Bonds7

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

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 7845689) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID7845689
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C20H19ClO5/c1-13(19(23)14-7-10-16(21)11-8-14)26-18(22)12-9-15-5-4-6-17(24-2)20(15)25-3/h4-13H,1-3H3/b12-9+/t13-/m1/s1
InChIKeyPVQMOERAJZPIHO-CNELAYHGSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)prop-2-enoate
CID 7786908
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8871749
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
(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
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668649
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787225
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 7845689) is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)c1OC.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is PVQMOERAJZPIHO-CNELAYHGSA-N. The full InChI is InChI=1S/C20H19ClO5/c1-13(19(23)14-7-10-16(21)11-8-14)26-18(22)12-9-15-5-4-6-17(24-2)20(15)25-3/h4-13H,1-3H3/b12-9+/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 374.82 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7845689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).