1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine

C24H27Cl2FN2O3 — CID 91562995

IUPAC1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine
SMILESFc1cc(Cl)c(OCCCN2CCN(C3=COC(CC4=CC=CCC4)=CO3)CC2)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O3/c25-21-14-19(27)15-22(26)24(21)30-12-4-7-28-8-10-29(11-9-28)23-17-31-20(16-32-23)13-18-5-2-1-3-6-18/h1-2,5,14-17H,3-4,6-13H2
InChIKeyHJFHEJBRTMOQJI-UHFFFAOYSA-N
MW481.40 g/mol
LogP5.87
Rot. Bonds8

About 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine

1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine (PubChem CID 91562995) has the molecular formula C24H27Cl2FN2O3 and a molecular weight of 481.40 g/mol. Its IUPAC name is 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine
PubChem CID91562995
Molecular FormulaC24H27Cl2FN2O3
Molecular Weight481.40 g/mol
Exact Mass480.14
IUPAC Name1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine
SMILESFc1cc(Cl)c(OCCCN2CCN(C3=COC(CC4=CC=CCC4)=CO3)CC2)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O3/c25-21-14-19(27)15-22(26)24(21)30-12-4-7-28-8-10-29(11-9-28)23-17-31-20(16-32-23)13-18-5-2-1-3-6-18/h1-2,5,14-17H,3-4,6-13H2
InChIKeyHJFHEJBRTMOQJI-UHFFFAOYSA-N
XLogP5.87
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine?
The IUPAC name of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine (CID 91562995) is 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine.
What is the SMILES notation for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine?
The canonical SMILES for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine is Fc1cc(Cl)c(OCCCN2CCN(C3=COC(CC4=CC=CCC4)=CO3)CC2)c(Cl)c1.
What is the InChIKey of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine?
The InChIKey is HJFHEJBRTMOQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O3/c25-21-14-19(27)15-22(26)24(21)30-12-4-7-28-8-10-29(11-9-28)23-17-31-20(16-32-23)13-18-5-2-1-3-6-18/h1-2,5,14-17H,3-4,6-13H2.
What are the key properties of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine?
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine has a molecular weight of 481.40 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine is sourced from PubChem (CID 91562995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).