ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate

C26H26FNO3 — CID 155675098

IUPACethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1c(/C=C/c2ccccc2)c(F)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H26FNO3/c1-2-31-25(29)15-9-14-23-22(17-16-20-10-5-3-6-11-20)24(27)19-28(26(23)30)18-21-12-7-4-8-13-21/h3-8,10-13,16-17,19H,2,9,14-15,18H2,1H3/b17-16+
InChIKeyVCCCWTWDTYKGHU-WUKNDPDISA-N
MW419.50 g/mol
LogP5.09
Rot. Bonds9

About ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate

ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate (PubChem CID 155675098) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate
PubChem CID155675098
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1c(/C=C/c2ccccc2)c(F)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H26FNO3/c1-2-31-25(29)15-9-14-23-22(17-16-20-10-5-3-6-11-20)24(27)19-28(26(23)30)18-21-12-7-4-8-13-21/h3-8,10-13,16-17,19H,2,9,14-15,18H2,1H3/b17-16+
InChIKeyVCCCWTWDTYKGHU-WUKNDPDISA-N
XLogP5.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate with MolForge

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Related Compounds

Sarcosine, N-(2-fluorobenzoyl)-, hexyl ester
CID 91711911
Sarcosine, N-(3-fluorobenzoyl)-, hexyl ester
CID 91711912
Isonipecotic acid, N-(4-fluorobenzoyl)-, pentyl ester
CID 91711986
Isonipecotic acid, N-(4-fluorobenzoyl)-, isohexyl ester
CID 91712006
Isonipecotic acid, N-(4-fluorobenzoyl)-, hexyl ester
CID 91712007
Sarcosine, N-(2,6-difluorobenzoyl)-, hexyl ester
CID 91717466
Isonipecotic acid, N-(2,5-difluorobenzoyl)-, hexyl ester
CID 91717548
Isonipecotic acid, N-(3,4-difluorobenzoyl)-, hexyl ester
CID 91717550
Isonipecotic acid, N-(2,4-difluorobenzoyl)-, hexyl ester
CID 91717551
Isonipecotic acid, N-(3-fluorobenzoyl)-, hexyl ester
CID 91734459
Isonipecotic acid, N-(4-fluorobenzoyl)-, heptyl ester
CID 91736110
Isonipecotic acid, N-(3-fluorobenzoyl)-, heptyl ester
CID 91736111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate (CID 155675098) is ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate is CCOC(=O)CCCc1c(/C=C/c2ccccc2)c(F)cn(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate?
The InChIKey is VCCCWTWDTYKGHU-WUKNDPDISA-N. The full InChI is InChI=1S/C26H26FNO3/c1-2-31-25(29)15-9-14-23-22(17-16-20-10-5-3-6-11-20)24(27)19-28(26(23)30)18-21-12-7-4-8-13-21/h3-8,10-13,16-17,19H,2,9,14-15,18H2,1H3/b17-16+.
What are the key properties of ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate?
ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate has a molecular weight of 419.50 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzyl-5-fluoro-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoate is sourced from PubChem (CID 155675098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).