(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C28H27F2N3O4 — CID 5471054

IUPAC(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H27F2N3O4/c29-24-8-4-22(5-9-24)28(23-6-10-25(30)11-7-23)37-20-19-31-15-17-32(18-16-31)27(34)14-3-21-1-12-26(13-2-21)33(35)36/h1-14,28H,15-20H2/b14-3+
InChIKeyWBKIEXXYWOAONG-LZWSPWQCSA-N
MW507.54 g/mol
LogP4.84
Rot. Bonds9

About (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5471054) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5471054
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H27F2N3O4/c29-24-8-4-22(5-9-24)28(23-6-10-25(30)11-7-23)37-20-19-31-15-17-32(18-16-31)27(34)14-3-21-1-12-26(13-2-21)33(35)36/h1-14,28H,15-20H2/b14-3+
InChIKeyWBKIEXXYWOAONG-LZWSPWQCSA-N
XLogP4.84
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 5471054) is (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is WBKIEXXYWOAONG-LZWSPWQCSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c29-24-8-4-22(5-9-24)28(23-6-10-25(30)11-7-23)37-20-19-31-15-17-32(18-16-31)27(34)14-3-21-1-12-26(13-2-21)33(35)36/h1-14,28H,15-20H2/b14-3+.
What are the key properties of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 507.54 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5471054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).