ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate

C26H35NO3 — CID 153345232

IUPACethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate
SMILESCCC[C@](CCNCCc1ccccc1)(/C(C)=C/C(=O)OCC)c1cccc(O)c1
InChIInChI=1S/C26H35NO3/c1-4-15-26(21(3)19-25(29)30-5-2,23-12-9-13-24(28)20-23)16-18-27-17-14-22-10-7-6-8-11-22/h6-13,19-20,27-28H,4-5,14-18H2,1-3H3/b21-19+/t26-/m0/s1
InChIKeyVQCJLPKHQXVQGV-WGHVAGTHSA-N
MW409.57 g/mol
LogP5.16
Rot. Bonds12

About ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate

ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate (PubChem CID 153345232) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate
PubChem CID153345232
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Nameethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate
SMILESCCC[C@](CCNCCc1ccccc1)(/C(C)=C/C(=O)OCC)c1cccc(O)c1
InChIInChI=1S/C26H35NO3/c1-4-15-26(21(3)19-25(29)30-5-2,23-12-9-13-24(28)20-23)16-18-27-17-14-22-10-7-6-8-11-22/h6-13,19-20,27-28H,4-5,14-18H2,1-3H3/b21-19+/t26-/m0/s1
InChIKeyVQCJLPKHQXVQGV-WGHVAGTHSA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate (CID 153345232) is ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate is CCC[C@](CCNCCc1ccccc1)(/C(C)=C/C(=O)OCC)c1cccc(O)c1.
What is the InChIKey of ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate?
The InChIKey is VQCJLPKHQXVQGV-WGHVAGTHSA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-15-26(21(3)19-25(29)30-5-2,23-12-9-13-24(28)20-23)16-18-27-17-14-22-10-7-6-8-11-22/h6-13,19-20,27-28H,4-5,14-18H2,1-3H3/b21-19+/t26-/m0/s1.
What are the key properties of ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate?
ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate has a molecular weight of 409.57 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(3-hydroxyphenyl)-3-methyl-4-[2-(2-phenylethylamino)ethyl]hept-2-enoate is sourced from PubChem (CID 153345232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).