tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28F3NO4 — CID 91026441

IUPACtert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C=CC=C(C1=CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO4/c1-5-31-21(29)8-6-7-20(17-9-11-19(12-10-17)24(25,26)27)18-13-15-28(16-14-18)22(30)32-23(2,3)4/h6-13H,5,14-16H2,1-4H3
InChIKeyPZFUSKOVBNDWEQ-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91026441) has the molecular formula C24H28F3NO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID91026441
Molecular FormulaC24H28F3NO4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Nametert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)C=CC=C(C1=CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO4/c1-5-31-21(29)8-6-7-20(17-9-11-19(12-10-17)24(25,26)27)18-13-15-28(16-14-18)22(30)32-23(2,3)4/h6-13H,5,14-16H2,1-4H3
InChIKeyPZFUSKOVBNDWEQ-UHFFFAOYSA-N
XLogP5.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 16282154
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 16282155
methyl (E)-3-[4-[[[2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 132116937
ethyl (E)-3-(3-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 11232538
tert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162414719
ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate
CID 12042718
4-[(E)-3-ethoxy-1-(4-fluorophenyl)-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 17979198
tert-butyl 4-(4-(trifluoromethyl)phenyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 18364827
[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077713
[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077717
[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077722
tert-butyl 4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 57917494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 91026441) is tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)C=CC=C(C1=CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PZFUSKOVBNDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4/c1-5-31-21(29)8-6-7-20(17-9-11-19(12-10-17)24(25,26)27)18-13-15-28(16-14-18)22(30)32-23(2,3)4/h6-13H,5,14-16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).