(4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole

C16H16FN — CID 155048897

IUPAC(4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole
SMILESC=C/C=C\c1c(C=C)[nH]c(=C)/c1=C\C=C(\F)C=C
InChIInChI=1S/C16H16FN/c1-5-8-9-15-14(11-10-13(17)6-2)12(4)18-16(15)7-3/h5-11,18H,1-4H2/b9-8-,13-10+,14-11+
InChIKeyAPMJYTACHJYELT-RKRUAHIVSA-N
MW241.31 g/mol
LogP3.09
Rot. Bonds5

About (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole

(4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole (PubChem CID 155048897) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole.

Molecular Properties

Compound Name(4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole
PubChem CID155048897
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name(4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole
SMILESC=C/C=C\c1c(C=C)[nH]c(=C)/c1=C\C=C(\F)C=C
InChIInChI=1S/C16H16FN/c1-5-8-9-15-14(11-10-13(17)6-2)12(4)18-16(15)7-3/h5-11,18H,1-4H2/b9-8-,13-10+,14-11+
InChIKeyAPMJYTACHJYELT-RKRUAHIVSA-N
XLogP3.09
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole?
The IUPAC name of (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole (CID 155048897) is (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole.
What is the SMILES notation for (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole?
The canonical SMILES for (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole is C=C/C=C\c1c(C=C)[nH]c(=C)/c1=C\C=C(\F)C=C.
What is the InChIKey of (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole?
The InChIKey is APMJYTACHJYELT-RKRUAHIVSA-N. The full InChI is InChI=1S/C16H16FN/c1-5-8-9-15-14(11-10-13(17)6-2)12(4)18-16(15)7-3/h5-11,18H,1-4H2/b9-8-,13-10+,14-11+.
What are the key properties of (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole?
(4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole has a molecular weight of 241.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4-[(2E)-3-fluoropenta-2,4-dienylidene]-5-methylidene-1H-pyrrole is sourced from PubChem (CID 155048897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).