1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone

C18H29FN2O — CID 176667094

IUPAC1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone
SMILESC/C=C(\C=C/C=C(\C)F)CN1CCN(CCC)C(C(C)=O)C1
InChIInChI=1S/C18H29FN2O/c1-5-10-21-12-11-20(14-18(21)16(4)22)13-17(6-2)9-7-8-15(3)19/h6-9,18H,5,10-14H2,1-4H3/b9-7-,15-8+,17-6+
InChIKeyZITYIBYQEWFQCP-LFNGADAWSA-N
MW308.44 g/mol
LogP3.35
Rot. Bonds7

About 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone

1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone (PubChem CID 176667094) has the molecular formula C18H29FN2O and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone
PubChem CID176667094
Molecular FormulaC18H29FN2O
Molecular Weight308.44 g/mol
Exact Mass308.23
IUPAC Name1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone
SMILESC/C=C(\C=C/C=C(\C)F)CN1CCN(CCC)C(C(C)=O)C1
InChIInChI=1S/C18H29FN2O/c1-5-10-21-12-11-20(14-18(21)16(4)22)13-17(6-2)9-7-8-15(3)19/h6-9,18H,5,10-14H2,1-4H3/b9-7-,15-8+,17-6+
InChIKeyZITYIBYQEWFQCP-LFNGADAWSA-N
XLogP3.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone?
The IUPAC name of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone (CID 176667094) is 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone?
The canonical SMILES for 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone is C/C=C(\C=C/C=C(\C)F)CN1CCN(CCC)C(C(C)=O)C1.
What is the InChIKey of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone?
The InChIKey is ZITYIBYQEWFQCP-LFNGADAWSA-N. The full InChI is InChI=1S/C18H29FN2O/c1-5-10-21-12-11-20(14-18(21)16(4)22)13-17(6-2)9-7-8-15(3)19/h6-9,18H,5,10-14H2,1-4H3/b9-7-,15-8+,17-6+.
What are the key properties of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone?
1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone has a molecular weight of 308.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone is sourced from PubChem (CID 176667094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).