1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine

C30H34F2N2O3 — CID 10324002

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine
SMILESCOc1ccc(OC)c(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H34F2N2O3/c1-35-28-13-14-29(36-2)25(22-28)4-3-15-33-16-18-34(19-17-33)20-21-37-30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h3-14,22,30H,15-21H2,1-2H3/b4-3+
InChIKeyHXGQGTYVLCWKMP-ONEGZZNKSA-N
MW508.61 g/mol
LogP5.42
Rot. Bonds11

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine (PubChem CID 10324002) has the molecular formula C30H34F2N2O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine
PubChem CID10324002
Molecular FormulaC30H34F2N2O3
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine
SMILESCOc1ccc(OC)c(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H34F2N2O3/c1-35-28-13-14-29(36-2)25(22-28)4-3-15-33-16-18-34(19-17-33)20-21-37-30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h3-14,22,30H,15-21H2,1-2H3/b4-3+
InChIKeyHXGQGTYVLCWKMP-ONEGZZNKSA-N
XLogP5.42
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine (CID 10324002) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine is COc1ccc(OC)c(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine?
The InChIKey is HXGQGTYVLCWKMP-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H34F2N2O3/c1-35-28-13-14-29(36-2)25(22-28)4-3-15-33-16-18-34(19-17-33)20-21-37-30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h3-14,22,30H,15-21H2,1-2H3/b4-3+.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine?
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine has a molecular weight of 508.61 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 10324002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).