ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate

C22H22FNO2 — CID 122402848

IUPACethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)=C[C@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H22FNO2/c1-2-26-22(25)24-15-14-19(18-6-4-3-5-7-18)16-21(24)13-10-17-8-11-20(23)12-9-17/h3-13,16,21H,2,14-15H2,1H3/b13-10+/t21-/m1/s1
InChIKeyUYEGJMKPLXEIRM-QYFOZDBKSA-N
MW351.42 g/mol
LogP5.15
Rot. Bonds4

About ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122402848) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122402848
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Nameethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)=C[C@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H22FNO2/c1-2-26-22(25)24-15-14-19(18-6-4-3-5-7-18)16-21(24)13-10-17-8-11-20(23)12-9-17/h3-13,16,21H,2,14-15H2,1H3/b13-10+/t21-/m1/s1
InChIKeyUYEGJMKPLXEIRM-QYFOZDBKSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122402848) is ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CCC(c2ccccc2)=C[C@H]1/C=C/c1ccc(F)cc1.
What is the InChIKey of ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UYEGJMKPLXEIRM-QYFOZDBKSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-2-26-22(25)24-15-14-19(18-6-4-3-5-7-18)16-21(24)13-10-17-8-11-20(23)12-9-17/h3-13,16,21H,2,14-15H2,1H3/b13-10+/t21-/m1/s1.
What are the key properties of ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122402848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).