1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid

C35H36F2N2O4 — CID 25003904

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid
SMILESFc1ccc(C(OCCN2CCN(/C=C/Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)c1ccccc1O
InChIInChI=1S/C28H30F2N2O.C7H6O3/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;8-6-4-2-1-3-5(6)7(9)10/h1-6,8-16,28H,7,17-22H2;1-4,8H,(H,9,10)/b16-4+;
InChIKeyOMDLIJIIYIWRHK-CQCNNJTASA-N
MW586.68 g/mol
LogP6.54
Rot. Bonds10

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid (PubChem CID 25003904) has the molecular formula C35H36F2N2O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid
PubChem CID25003904
Molecular FormulaC35H36F2N2O4
Molecular Weight586.68 g/mol
Exact Mass586.26
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid
SMILESFc1ccc(C(OCCN2CCN(/C=C/Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)c1ccccc1O
InChIInChI=1S/C28H30F2N2O.C7H6O3/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;8-6-4-2-1-3-5(6)7(9)10/h1-6,8-16,28H,7,17-22H2;1-4,8H,(H,9,10)/b16-4+;
InChIKeyOMDLIJIIYIWRHK-CQCNNJTASA-N
XLogP6.54
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.54
H-Bond Donors ≤ 52
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-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid (CID 25003904) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid is Fc1ccc(C(OCCN2CCN(/C=C/Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)c1ccccc1O.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid?
The InChIKey is OMDLIJIIYIWRHK-CQCNNJTASA-N. The full InChI is InChI=1S/C28H30F2N2O.C7H6O3/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;8-6-4-2-1-3-5(6)7(9)10/h1-6,8-16,28H,7,17-22H2;1-4,8H,(H,9,10)/b16-4+;.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid?
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid has a molecular weight of 586.68 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 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-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid is sourced from PubChem (CID 25003904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).