[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate

C28H27NO5 — CID 11753871

IUPAC[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1
InChIKeyCUXXAUBWEIJETF-AMVLLGRPSA-N
MW457.53 g/mol
LogP4.83
Rot. Bonds10

About [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate

[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 11753871) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
PubChem CID11753871
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1
InChIKeyCUXXAUBWEIJETF-AMVLLGRPSA-N
XLogP4.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate (CID 11753871) is [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate is COc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1OC.
What is the InChIKey of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is CUXXAUBWEIJETF-AMVLLGRPSA-N. The full InChI is InChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1.
What are the key properties of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 457.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11753871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).