(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal

C23H24N2O3 — CID 173066289

IUPAC(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal
SMILESO=C/C=C/c1cccc(/C=C/C(=O)c2ccccc2CN2CCN(O)CC2)c1
InChIInChI=1S/C23H24N2O3/c26-16-4-7-19-5-3-6-20(17-19)10-11-23(27)22-9-2-1-8-21(22)18-24-12-14-25(28)15-13-24/h1-11,16-17,28H,12-15,18H2/b7-4+,11-10+
InChIKeyDTQHOFLRYSFPHD-QPABKMLOSA-N
MW376.46 g/mol
LogP3.30
Rot. Bonds7

About (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal

(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal (PubChem CID 173066289) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal
PubChem CID173066289
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal
SMILESO=C/C=C/c1cccc(/C=C/C(=O)c2ccccc2CN2CCN(O)CC2)c1
InChIInChI=1S/C23H24N2O3/c26-16-4-7-19-5-3-6-20(17-19)10-11-23(27)22-9-2-1-8-21(22)18-24-12-14-25(28)15-13-24/h1-11,16-17,28H,12-15,18H2/b7-4+,11-10+
InChIKeyDTQHOFLRYSFPHD-QPABKMLOSA-N
XLogP3.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[4-[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 75077226
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one
CID 123514073
3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 68744571
(E)-N-hydroxy-3-[6-[(E)-3-[2-(morpholin-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206364
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
3-[3-[3-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 74428920
(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one
CID 68744416
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 98732284

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal (CID 173066289) is (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal is O=C/C=C/c1cccc(/C=C/C(=O)c2ccccc2CN2CCN(O)CC2)c1.
What is the InChIKey of (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal?
The InChIKey is DTQHOFLRYSFPHD-QPABKMLOSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-16-4-7-19-5-3-6-20(17-19)10-11-23(27)22-9-2-1-8-21(22)18-24-12-14-25(28)15-13-24/h1-11,16-17,28H,12-15,18H2/b7-4+,11-10+.
What are the key properties of (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal?
(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal has a molecular weight of 376.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal is sourced from PubChem (CID 173066289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).