methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate

C36H50N2O4 — CID 129181385

IUPACmethyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(/C=C/C(=O)C2=CN(C(C)(C)C)CCC2(C)C)ccc1/C=C/C(=O)C1=CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C36H50N2O4/c1-33(2,3)37-20-18-35(7,8)28(23-37)30(39)16-13-25-12-14-26(27(22-25)32(41)42-11)15-17-31(40)29-24-38(34(4,5)6)21-19-36(29,9)10/h12-17,22-24H,18-21H2,1-11H3/b16-13+,17-15+
InChIKeyWURVUMAOQCADKD-NLEMEUKFSA-N
MW574.81 g/mol
LogP7.47
Rot. Bonds7

About methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate

methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 129181385) has the molecular formula C36H50N2O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID129181385
Molecular FormulaC36H50N2O4
Molecular Weight574.81 g/mol
Exact Mass574.38
IUPAC Namemethyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(/C=C/C(=O)C2=CN(C(C)(C)C)CCC2(C)C)ccc1/C=C/C(=O)C1=CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C36H50N2O4/c1-33(2,3)37-20-18-35(7,8)28(23-37)30(39)16-13-25-12-14-26(27(22-25)32(41)42-11)15-17-31(40)29-24-38(34(4,5)6)21-19-36(29,9)10/h12-17,22-24H,18-21H2,1-11H3/b16-13+,17-15+
InChIKeyWURVUMAOQCADKD-NLEMEUKFSA-N
XLogP7.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate (CID 129181385) is methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1cc(/C=C/C(=O)C2=CN(C(C)(C)C)CCC2(C)C)ccc1/C=C/C(=O)C1=CN(C(C)(C)C)CCC1(C)C.
What is the InChIKey of methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is WURVUMAOQCADKD-NLEMEUKFSA-N. The full InChI is InChI=1S/C36H50N2O4/c1-33(2,3)37-20-18-35(7,8)28(23-37)30(39)16-13-25-12-14-26(27(22-25)32(41)42-11)15-17-31(40)29-24-38(34(4,5)6)21-19-36(29,9)10/h12-17,22-24H,18-21H2,1-11H3/b16-13+,17-15+.
What are the key properties of methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate?
methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 574.81 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 129181385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).