tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate

C28H33NO7 — CID 45380914

IUPACtert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc(OC)c(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C28H33NO7/c1-28(2,3)36-27(31)29-16-20(12-18-14-22(32-4)8-10-24(18)34-6)26(30)21(17-29)13-19-15-23(33-5)9-11-25(19)35-7/h8-15H,16-17H2,1-7H3/b20-12+,21-13+
InChIKeyLPDLGWYBRBPWES-ZIOPAAQOSA-N
MW495.57 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate

tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 45380914) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID45380914
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Nametert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc(OC)c(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C28H33NO7/c1-28(2,3)36-27(31)29-16-20(12-18-14-22(32-4)8-10-24(18)34-6)26(30)21(17-29)13-19-15-23(33-5)9-11-25(19)35-7/h8-15H,16-17H2,1-7H3/b20-12+,21-13+
InChIKeyLPDLGWYBRBPWES-ZIOPAAQOSA-N
XLogP5.01
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate (CID 45380914) is tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate is COc1ccc(OC)c(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1.
What is the InChIKey of tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is LPDLGWYBRBPWES-ZIOPAAQOSA-N. The full InChI is InChI=1S/C28H33NO7/c1-28(2,3)36-27(31)29-16-20(12-18-14-22(32-4)8-10-24(18)34-6)26(30)21(17-29)13-19-15-23(33-5)9-11-25(19)35-7/h8-15H,16-17H2,1-7H3/b20-12+,21-13+.
What are the key properties of tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 45380914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).