1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene

C29H44F4N2O — CID 176667092

IUPAC1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene
SMILESC/C=C(\C=C/C=C(\C)F)CN1CCN(CCC)C(C(C)=O)C1.C/C=C\C(=C/C=C(\C)CC)C(F)(F)F
InChIInChI=1S/C18H29FN2O.C11H15F3/c1-5-10-21-12-11-20(14-18(21)16(4)22)13-17(6-2)9-7-8-15(3)19;1-4-6-10(11(12,13)14)8-7-9(3)5-2/h6-9,18H,5,10-14H2,1-4H3;4,6-8H,5H2,1-3H3/b9-7-,15-8+,17-6+;6-4-,9-7+,10-8+
InChIKeyGUEPCBOOFJBKEK-CQMRMPBUSA-N
MW512.68 g/mol
LogP7.75
Rot. Bonds10

About 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene

1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene (PubChem CID 176667092) has the molecular formula C29H44F4N2O and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene.

Molecular Properties

Compound Name1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene
PubChem CID176667092
Molecular FormulaC29H44F4N2O
Molecular Weight512.68 g/mol
Exact Mass512.34
IUPAC Name1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene
SMILESC/C=C(\C=C/C=C(\C)F)CN1CCN(CCC)C(C(C)=O)C1.C/C=C\C(=C/C=C(\C)CC)C(F)(F)F
InChIInChI=1S/C18H29FN2O.C11H15F3/c1-5-10-21-12-11-20(14-18(21)16(4)22)13-17(6-2)9-7-8-15(3)19;1-4-6-10(11(12,13)14)8-7-9(3)5-2/h6-9,18H,5,10-14H2,1-4H3;4,6-8H,5H2,1-3H3/b9-7-,15-8+,17-6+;6-4-,9-7+,10-8+
InChIKeyGUEPCBOOFJBKEK-CQMRMPBUSA-N
XLogP7.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.75
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;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene?
The IUPAC name of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene (CID 176667092) is 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene.
What is the SMILES notation for 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene?
The canonical SMILES for 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene is C/C=C(\C=C/C=C(\C)F)CN1CCN(CCC)C(C(C)=O)C1.C/C=C\C(=C/C=C(\C)CC)C(F)(F)F.
What is the InChIKey of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene?
The InChIKey is GUEPCBOOFJBKEK-CQMRMPBUSA-N. The full InChI is InChI=1S/C18H29FN2O.C11H15F3/c1-5-10-21-12-11-20(14-18(21)16(4)22)13-17(6-2)9-7-8-15(3)19;1-4-6-10(11(12,13)14)8-7-9(3)5-2/h6-9,18H,5,10-14H2,1-4H3;4,6-8H,5H2,1-3H3/b9-7-,15-8+,17-6+;6-4-,9-7+,10-8+.
What are the key properties of 1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene?
1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene has a molecular weight of 512.68 g/mol, XLogP of 7.75, 10 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;(2Z,4E,6E)-7-methyl-4-(trifluoromethyl)nona-2,4,6-triene is sourced from PubChem (CID 176667092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).