[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C22H25NO4 — CID 8604943

IUPAC[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H25NO4/c1-15(2)18-9-11-19(12-10-18)23-22(25)16(3)27-21(24)13-8-17-6-5-7-20(14-17)26-4/h5-16H,1-4H3,(H,23,25)/b13-8+/t16-/m1/s1
InChIKeyZHOMRRXMTAQDOI-WDBUWWRISA-N
MW367.45 g/mol
LogP4.40
Rot. Bonds7

About [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8604943) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8604943
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H25NO4/c1-15(2)18-9-11-19(12-10-18)23-22(25)16(3)27-21(24)13-8-17-6-5-7-20(14-17)26-4/h5-16H,1-4H3,(H,23,25)/b13-8+/t16-/m1/s1
InChIKeyZHOMRRXMTAQDOI-WDBUWWRISA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 55416921
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7952663
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604954
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604837
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8604943) is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZHOMRRXMTAQDOI-WDBUWWRISA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(2)18-9-11-19(12-10-18)23-22(25)16(3)27-21(24)13-8-17-6-5-7-20(14-17)26-4/h5-16H,1-4H3,(H,23,25)/b13-8+/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).