ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate

C26H32N2O2 — CID 11338663

IUPACethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate
SMILESC=CC1(CC/C=C/C(=O)OCC)N(C)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C
InChIInChI=1S/C26H32N2O2/c1-5-26(20-14-13-19-23(29)30-6-2)27(3)24(21-15-9-7-10-16-21)25(28(26)4)22-17-11-8-12-18-22/h5,7-13,15-19,24-25H,1,6,14,20H2,2-4H3/b19-13+/t24-,25-/m0/s1
InChIKeyKYIRRBJAJGMSSP-OBKMITBJSA-N
MW404.55 g/mol
LogP5.13
Rot. Bonds8

About ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate

ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate (PubChem CID 11338663) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate
PubChem CID11338663
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Nameethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate
SMILESC=CC1(CC/C=C/C(=O)OCC)N(C)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C
InChIInChI=1S/C26H32N2O2/c1-5-26(20-14-13-19-23(29)30-6-2)27(3)24(21-15-9-7-10-16-21)25(28(26)4)22-17-11-8-12-18-22/h5,7-13,15-19,24-25H,1,6,14,20H2,2-4H3/b19-13+/t24-,25-/m0/s1
InChIKeyKYIRRBJAJGMSSP-OBKMITBJSA-N
XLogP5.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate (CID 11338663) is ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate is C=CC1(CC/C=C/C(=O)OCC)N(C)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C.
What is the InChIKey of ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate?
The InChIKey is KYIRRBJAJGMSSP-OBKMITBJSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-5-26(20-14-13-19-23(29)30-6-2)27(3)24(21-15-9-7-10-16-21)25(28(26)4)22-17-11-8-12-18-22/h5,7-13,15-19,24-25H,1,6,14,20H2,2-4H3/b19-13+/t24-,25-/m0/s1.
What are the key properties of ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate?
ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate has a molecular weight of 404.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(4S,5S)-2-ethenyl-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]pent-2-enoate is sourced from PubChem (CID 11338663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).