3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one

C26H26N2O2 — CID 68743700

IUPAC3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one
SMILESCN1CCN(c2ccc(-c3ccccc3)c(C(=O)C=Cc3ccc(O)cc3)c2)CC1
InChIInChI=1S/C26H26N2O2/c1-27-15-17-28(18-16-27)22-10-13-24(21-5-3-2-4-6-21)25(19-22)26(30)14-9-20-7-11-23(29)12-8-20/h2-14,19,29H,15-18H2,1H3
InChIKeyQAAVXDHBLAPSFS-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.71
Rot. Bonds5

About 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one

3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one (PubChem CID 68743700) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one
PubChem CID68743700
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one
SMILESCN1CCN(c2ccc(-c3ccccc3)c(C(=O)C=Cc3ccc(O)cc3)c2)CC1
InChIInChI=1S/C26H26N2O2/c1-27-15-17-28(18-16-27)22-10-13-24(21-5-3-2-4-6-21)25(19-22)26(30)14-9-20-7-11-23(29)12-8-20/h2-14,19,29H,15-18H2,1H3
InChIKeyQAAVXDHBLAPSFS-UHFFFAOYSA-N
XLogP4.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 151077564
methyl 3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 169479706
(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 101387457
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
2-(furan-2-yl)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 168527818
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
2-phenyl-5-pyrrolidin-1-ylphenol
CID 91608204
4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde
CID 11482900

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one (CID 68743700) is 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one is CN1CCN(c2ccc(-c3ccccc3)c(C(=O)C=Cc3ccc(O)cc3)c2)CC1.
What is the InChIKey of 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one?
The InChIKey is QAAVXDHBLAPSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-27-15-17-28(18-16-27)22-10-13-24(21-5-3-2-4-6-21)25(19-22)26(30)14-9-20-7-11-23(29)12-8-20/h2-14,19,29H,15-18H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one?
3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 68743700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).