(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one

C26H32N2O3 — CID 157327873

IUPAC(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
SMILESCN1CCN(c2ccc(-c3ccc(/C=C/C(=O)COC4CCCCO4)cc3)cc2)CC1
InChIInChI=1S/C26H32N2O3/c1-27-15-17-28(18-16-27)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-14-25(29)20-31-26-4-2-3-19-30-26/h5-14,26H,2-4,15-20H2,1H3/b14-7+
InChIKeyBEYDIOBICVSULJ-VGOFMYFVSA-N
MW420.55 g/mol
LogP4.23
Rot. Bonds7

About (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one

(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one (PubChem CID 157327873) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
PubChem CID157327873
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
SMILESCN1CCN(c2ccc(-c3ccc(/C=C/C(=O)COC4CCCCO4)cc3)cc2)CC1
InChIInChI=1S/C26H32N2O3/c1-27-15-17-28(18-16-27)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-14-25(29)20-31-26-4-2-3-19-30-26/h5-14,26H,2-4,15-20H2,1H3/b14-7+
InChIKeyBEYDIOBICVSULJ-VGOFMYFVSA-N
XLogP4.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
The IUPAC name of (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one (CID 157327873) is (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one is CN1CCN(c2ccc(-c3ccc(/C=C/C(=O)COC4CCCCO4)cc3)cc2)CC1.
What is the InChIKey of (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
The InChIKey is BEYDIOBICVSULJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-27-15-17-28(18-16-27)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-14-25(29)20-31-26-4-2-3-19-30-26/h5-14,26H,2-4,15-20H2,1H3/b14-7+.
What are the key properties of (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one is sourced from PubChem (CID 157327873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).