(4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole

C14H16FN — CID 155148513

IUPAC(4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole
SMILESC=C/C(F)=C\c1c(C)[nH]c(=C)/c1=C\C=C/C
InChIInChI=1S/C14H16FN/c1-5-7-8-13-10(3)16-11(4)14(13)9-12(15)6-2/h5-9,16H,2-3H2,1,4H3/b7-5-,12-9+,13-8+
InChIKeyGMVYIVMUCOLCQU-BSFRVBGISA-N
MW217.29 g/mol
LogP2.59
Rot. Bonds3

About (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole

(4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole (PubChem CID 155148513) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole.

Molecular Properties

Compound Name(4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole
PubChem CID155148513
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name(4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole
SMILESC=C/C(F)=C\c1c(C)[nH]c(=C)/c1=C\C=C/C
InChIInChI=1S/C14H16FN/c1-5-7-8-13-10(3)16-11(4)14(13)9-12(15)6-2/h5-9,16H,2-3H2,1,4H3/b7-5-,12-9+,13-8+
InChIKeyGMVYIVMUCOLCQU-BSFRVBGISA-N
XLogP2.59
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.59
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)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole?
The IUPAC name of (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole (CID 155148513) is (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole.
What is the SMILES notation for (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole?
The canonical SMILES for (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole is C=C/C(F)=C\c1c(C)[nH]c(=C)/c1=C\C=C/C.
What is the InChIKey of (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole?
The InChIKey is GMVYIVMUCOLCQU-BSFRVBGISA-N. The full InChI is InChI=1S/C14H16FN/c1-5-7-8-13-10(3)16-11(4)14(13)9-12(15)6-2/h5-9,16H,2-3H2,1,4H3/b7-5-,12-9+,13-8+.
What are the key properties of (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole?
(4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole has a molecular weight of 217.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(Z)-but-2-enylidene]-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-1H-pyrrole is sourced from PubChem (CID 155148513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).