[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C21H20ClNO5 — CID 55927422

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClNO5/c1-14(21(26)28-13-19(24)16-6-8-17(22)9-7-16)23-20(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyWVVKTSIRNUUQQS-AWEZNQCLSA-N
MW401.85 g/mol
LogP3.29
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 55927422) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID55927422
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClNO5/c1-14(21(26)28-13-19(24)16-6-8-17(22)9-7-16)23-20(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyWVVKTSIRNUUQQS-AWEZNQCLSA-N
XLogP3.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607594
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
CID 2384762

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 55927422) is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is WVVKTSIRNUUQQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-14(21(26)28-13-19(24)16-6-8-17(22)9-7-16)23-20(25)12-5-15-3-10-18(27-2)11-4-15/h3-12,14H,13H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 401.85 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 55927422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).