6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole

C20H25FN2 — CID 130455674

IUPAC6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
SMILESC=C/C=C\C1=C(C=C)c2cncn2C1CCC1(F)CCCCC1
InChIInChI=1S/C20H25FN2/c1-3-5-9-17-16(4-2)19-14-22-15-23(19)18(17)10-13-20(21)11-7-6-8-12-20/h3-5,9,14-15,18H,1-2,6-8,10-13H2/b9-5-
InChIKeyLUCXYFOOOUHKNP-UITAMQMPSA-N
MW312.43 g/mol
LogP5.57
Rot. Bonds6

About 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole

6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole (PubChem CID 130455674) has the molecular formula C20H25FN2 and a molecular weight of 312.43 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
PubChem CID130455674
Molecular FormulaC20H25FN2
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
SMILESC=C/C=C\C1=C(C=C)c2cncn2C1CCC1(F)CCCCC1
InChIInChI=1S/C20H25FN2/c1-3-5-9-17-16(4-2)19-14-22-15-23(19)18(17)10-13-20(21)11-7-6-8-12-20/h3-5,9,14-15,18H,1-2,6-8,10-13H2/b9-5-
InChIKeyLUCXYFOOOUHKNP-UITAMQMPSA-N
XLogP5.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole (CID 130455674) is 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole is C=C/C=C\C1=C(C=C)c2cncn2C1CCC1(F)CCCCC1.
What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
The InChIKey is LUCXYFOOOUHKNP-UITAMQMPSA-N. The full InChI is InChI=1S/C20H25FN2/c1-3-5-9-17-16(4-2)19-14-22-15-23(19)18(17)10-13-20(21)11-7-6-8-12-20/h3-5,9,14-15,18H,1-2,6-8,10-13H2/b9-5-.
What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole has a molecular weight of 312.43 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 130455674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).