(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

C29H38N2O4 — CID 155564123

IUPAC(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1O
InChIInChI=1S/C29H38N2O4/c32-28(27-13-12-26(23-29(27)33)35-22-20-31-17-5-2-6-18-31)14-9-24-7-10-25(11-8-24)34-21-19-30-15-3-1-4-16-30/h7-14,23,33H,1-6,15-22H2/b14-9+
InChIKeyREQZKLNNKXMMAK-NTEUORMPSA-N
MW478.63 g/mol
LogP5.02
Rot. Bonds11

About (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 155564123) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
PubChem CID155564123
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1O
InChIInChI=1S/C29H38N2O4/c32-28(27-13-12-26(23-29(27)33)35-22-20-31-17-5-2-6-18-31)14-9-24-7-10-25(11-8-24)34-21-19-30-15-3-1-4-16-30/h7-14,23,33H,1-6,15-22H2/b14-9+
InChIKeyREQZKLNNKXMMAK-NTEUORMPSA-N
XLogP5.02
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[4-(4-benzylpiperidin-1-yl)butoxy]-2-hydroxyphenyl]-3-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]prop-2-en-1-one
CID 155536307
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
(E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 59962426
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
CID 134130716
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
CID 168806042
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
(E)-1-(2-hydroxy-4-prop-2-ynoxyphenyl)-3-phenylprop-2-en-1-one
CID 118737996
(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 175887451

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 155564123) is (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1O.
What is the InChIKey of (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is REQZKLNNKXMMAK-NTEUORMPSA-N. The full InChI is InChI=1S/C29H38N2O4/c32-28(27-13-12-26(23-29(27)33)35-22-20-31-17-5-2-6-18-31)14-9-24-7-10-25(11-8-24)34-21-19-30-15-3-1-4-16-30/h7-14,23,33H,1-6,15-22H2/b14-9+.
What are the key properties of (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?
(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 478.63 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155564123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).