2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one

C16H24FNO — CID 170392260

IUPAC2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one
SMILESC/C=C\C(C)=C/C1=CCN(C(=O)C(CC)CCF)C1
InChIInChI=1S/C16H24FNO/c1-4-6-13(3)11-14-8-10-18(12-14)16(19)15(5-2)7-9-17/h4,6,8,11,15H,5,7,9-10,12H2,1-3H3/b6-4-,13-11-
InChIKeyLLTURFGGVHAUMP-NHDWVQLVSA-N
MW265.37 g/mol
LogP3.66
Rot. Bonds6

About 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one

2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one (PubChem CID 170392260) has the molecular formula C16H24FNO and a molecular weight of 265.37 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one
PubChem CID170392260
Molecular FormulaC16H24FNO
Molecular Weight265.37 g/mol
Exact Mass265.18
IUPAC Name2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one
SMILESC/C=C\C(C)=C/C1=CCN(C(=O)C(CC)CCF)C1
InChIInChI=1S/C16H24FNO/c1-4-6-13(3)11-14-8-10-18(12-14)16(19)15(5-2)7-9-17/h4,6,8,11,15H,5,7,9-10,12H2,1-3H3/b6-4-,13-11-
InChIKeyLLTURFGGVHAUMP-NHDWVQLVSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one (CID 170392260) is 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one is C/C=C\C(C)=C/C1=CCN(C(=O)C(CC)CCF)C1.
What is the InChIKey of 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one?
The InChIKey is LLTURFGGVHAUMP-NHDWVQLVSA-N. The full InChI is InChI=1S/C16H24FNO/c1-4-6-13(3)11-14-8-10-18(12-14)16(19)15(5-2)7-9-17/h4,6,8,11,15H,5,7,9-10,12H2,1-3H3/b6-4-,13-11-.
What are the key properties of 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one?
2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one has a molecular weight of 265.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-1-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-2,5-dihydropyrrol-1-yl]butan-1-one is sourced from PubChem (CID 170392260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).