(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine

C18H22FN3 — CID 164594081

IUPAC(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine
SMILESC/C=C(\F)CC1=C/C(=C/C)N(/C(=C/CC)c2ncc[nH]2)C=C1
InChIInChI=1S/C18H22FN3/c1-4-7-17(18-20-9-10-21-18)22-11-8-14(12-15(19)5-2)13-16(22)6-3/h5-11,13H,4,12H2,1-3H3,(H,20,21)/b15-5-,16-6-,17-7+
InChIKeyQKPQGGQADLWPML-RNZKONSVSA-N
MW299.39 g/mol
LogP5.08
Rot. Bonds5

About (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine

(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine (PubChem CID 164594081) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine.

Molecular Properties

Compound Name(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine
PubChem CID164594081
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine
SMILESC/C=C(\F)CC1=C/C(=C/C)N(/C(=C/CC)c2ncc[nH]2)C=C1
InChIInChI=1S/C18H22FN3/c1-4-7-17(18-20-9-10-21-18)22-11-8-14(12-15(19)5-2)13-16(22)6-3/h5-11,13H,4,12H2,1-3H3,(H,20,21)/b15-5-,16-6-,17-7+
InChIKeyQKPQGGQADLWPML-RNZKONSVSA-N
XLogP5.08
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine?
The IUPAC name of (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine (CID 164594081) is (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine.
What is the SMILES notation for (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine?
The canonical SMILES for (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine is C/C=C(\F)CC1=C/C(=C/C)N(/C(=C/CC)c2ncc[nH]2)C=C1.
What is the InChIKey of (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine?
The InChIKey is QKPQGGQADLWPML-RNZKONSVSA-N. The full InChI is InChI=1S/C18H22FN3/c1-4-7-17(18-20-9-10-21-18)22-11-8-14(12-15(19)5-2)13-16(22)6-3/h5-11,13H,4,12H2,1-3H3,(H,20,21)/b15-5-,16-6-,17-7+.
What are the key properties of (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine?
(2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine has a molecular weight of 299.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-ethylidene-4-[(Z)-2-fluorobut-2-enyl]-1-[(E)-1-(1H-imidazol-2-yl)but-1-enyl]pyridine is sourced from PubChem (CID 164594081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).