[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C21H20N2O5 — CID 8665263

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc(OC)c1
InChIInChI=1S/C21H20N2O5/c1-14(21(25)23-17-7-4-15(13-22)5-8-17)28-20(24)9-6-16-10-18(26-2)12-19(11-16)27-3/h4-12,14H,1-3H3,(H,23,25)/b9-6+/t14-/m0/s1
InChIKeyTUZOMIOXVYNUQG-MRZGDXHCSA-N
MW380.40 g/mol
LogP3.16
Rot. Bonds7

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665263) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665263
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc(OC)c1
InChIInChI=1S/C21H20N2O5/c1-14(21(25)23-17-7-4-15(13-22)5-8-17)28-20(24)9-6-16-10-18(26-2)12-19(11-16)27-3/h4-12,14H,1-3H3,(H,23,25)/b9-6+/t14-/m0/s1
InChIKeyTUZOMIOXVYNUQG-MRZGDXHCSA-N
XLogP3.16
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653838
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953228
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880873
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517458
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724633
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637171
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665707

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665263) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc(OC)c1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is TUZOMIOXVYNUQG-MRZGDXHCSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-14(21(25)23-17-7-4-15(13-22)5-8-17)28-20(24)9-6-16-10-18(26-2)12-19(11-16)27-3/h4-12,14H,1-3H3,(H,23,25)/b9-6+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).