[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate

C28H27NO5 — CID 130362657

IUPAC[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate
SMILESCOc1cccc([C@@H](CNC(=O)C=Cc2ccccc2)OC(=O)C=Cc2ccccc2)c1OC
InChIInChI=1S/C28H27NO5/c1-32-24-15-9-14-23(28(24)33-2)25(34-27(31)19-17-22-12-7-4-8-13-22)20-29-26(30)18-16-21-10-5-3-6-11-21/h3-19,25H,20H2,1-2H3,(H,29,30)/t25-/m1/s1
InChIKeyLSXILNVPEHYNEI-RUZDIDTESA-N
MW457.53 g/mol
LogP4.83
Rot. Bonds10

About [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate

[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate (PubChem CID 130362657) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate
PubChem CID130362657
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate
SMILESCOc1cccc([C@@H](CNC(=O)C=Cc2ccccc2)OC(=O)C=Cc2ccccc2)c1OC
InChIInChI=1S/C28H27NO5/c1-32-24-15-9-14-23(28(24)33-2)25(34-27(31)19-17-22-12-7-4-8-13-22)20-29-26(30)18-16-21-10-5-3-6-11-21/h3-19,25H,20H2,1-2H3,(H,29,30)/t25-/m1/s1
InChIKeyLSXILNVPEHYNEI-RUZDIDTESA-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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Related Compounds

[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 138523251
[(1R)-2-(3-phenylprop-2-enoylamino)-1-(3,4,5-trimethoxyphenyl)ethyl] 3-phenylprop-2-enoate
CID 130362689
(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 155112281
(E)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90598018
(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 55337515
[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 155112234
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6020428
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate?
The IUPAC name of [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate (CID 130362657) is [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate is COc1cccc([C@@H](CNC(=O)C=Cc2ccccc2)OC(=O)C=Cc2ccccc2)c1OC.
What is the InChIKey of [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate?
The InChIKey is LSXILNVPEHYNEI-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27NO5/c1-32-24-15-9-14-23(28(24)33-2)25(34-27(31)19-17-22-12-7-4-8-13-22)20-29-26(30)18-16-21-10-5-3-6-11-21/h3-19,25H,20H2,1-2H3,(H,29,30)/t25-/m1/s1.
What are the key properties of [(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate?
[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 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-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 130362657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).