[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate

C27H24O5 — CID 130362732

IUPAC[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc([C@@H](COC(=O)/C=C/c2ccccc2)OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C27H24O5/c1-30-24-16-14-23(15-17-24)25(32-27(29)19-13-22-10-6-3-7-11-22)20-31-26(28)18-12-21-8-4-2-5-9-21/h2-19,25H,20H2,1H3/b18-12+,19-13?/t25-/m1/s1
InChIKeyPAIOCWLROKMFPJ-NGEGUCPFSA-N
MW428.48 g/mol
LogP5.25
Rot. Bonds9

About [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate

[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 130362732) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID130362732
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc([C@@H](COC(=O)/C=C/c2ccccc2)OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C27H24O5/c1-30-24-16-14-23(15-17-24)25(32-27(29)19-13-22-10-6-3-7-11-22)20-31-26(28)18-12-21-8-4-2-5-9-21/h2-19,25H,20H2,1H3/b18-12+,19-13?/t25-/m1/s1
InChIKeyPAIOCWLROKMFPJ-NGEGUCPFSA-N
XLogP5.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
[(2S)-2-(1,3-benzodioxol-5-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534638
[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067040
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate (CID 130362732) is [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate is COc1ccc([C@@H](COC(=O)/C=C/c2ccccc2)OC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is PAIOCWLROKMFPJ-NGEGUCPFSA-N. The full InChI is InChI=1S/C27H24O5/c1-30-24-16-14-23(15-17-24)25(32-27(29)19-13-22-10-6-3-7-11-22)20-31-26(28)18-12-21-8-4-2-5-9-21/h2-19,25H,20H2,1H3/b18-12+,19-13?/t25-/m1/s1.
What are the key properties of [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate?
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 428.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 130362732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).