ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate

C28H25Br2N3O5 — CID 46887883

IUPACethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate
SMILESC=C(Br)C(=O)Nc1cccc(/C=C2\CN(C(=O)OCC)C/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1
InChIInChI=1S/C28H25Br2N3O5/c1-4-38-28(37)33-15-21(11-19-7-5-9-23(13-19)31-26(35)17(2)29)25(34)22(16-33)12-20-8-6-10-24(14-20)32-27(36)18(3)30/h5-14H,2-4,15-16H2,1H3,(H,31,35)(H,32,36)/b21-11+,22-12+
InChIKeyNAHLDLAFVSPZIP-XHQRYOPUSA-N
MW643.33 g/mol
LogP5.89
Rot. Bonds7

About ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate

ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 46887883) has the molecular formula C28H25Br2N3O5 and a molecular weight of 643.33 g/mol. Its IUPAC name is ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID46887883
Molecular FormulaC28H25Br2N3O5
Molecular Weight643.33 g/mol
Exact Mass641.02
IUPAC Nameethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate
SMILESC=C(Br)C(=O)Nc1cccc(/C=C2\CN(C(=O)OCC)C/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1
InChIInChI=1S/C28H25Br2N3O5/c1-4-38-28(37)33-15-21(11-19-7-5-9-23(13-19)31-26(35)17(2)29)25(34)22(16-33)12-20-8-6-10-24(14-20)32-27(36)18(3)30/h5-14H,2-4,15-16H2,1H3,(H,31,35)(H,32,36)/b21-11+,22-12+
InChIKeyNAHLDLAFVSPZIP-XHQRYOPUSA-N
XLogP5.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.33
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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 (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate (CID 46887883) is ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate is C=C(Br)C(=O)Nc1cccc(/C=C2\CN(C(=O)OCC)C/C(=C\c3cccc(NC(=O)C(=C)Br)c3)C2=O)c1.
What is the InChIKey of ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is NAHLDLAFVSPZIP-XHQRYOPUSA-N. The full InChI is InChI=1S/C28H25Br2N3O5/c1-4-38-28(37)33-15-21(11-19-7-5-9-23(13-19)31-26(35)17(2)29)25(34)22(16-33)12-20-8-6-10-24(14-20)32-27(36)18(3)30/h5-14H,2-4,15-16H2,1H3,(H,31,35)(H,32,36)/b21-11+,22-12+.
What are the key properties of ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate?
ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 643.33 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5E)-3,5-bis[[3-(2-bromoprop-2-enoylamino)phenyl]methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 46887883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).