(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

C47H58N2O4 — CID 155536307

IUPAC(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
SMILESO=C(/C=C/c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIInChI=1S/C47H58N2O4/c50-46(45-21-20-44(37-47(45)51)53-34-10-8-28-49-31-25-42(26-32-49)36-40-13-5-2-6-14-40)22-17-38-15-18-43(19-16-38)52-33-9-7-27-48-29-23-41(24-30-48)35-39-11-3-1-4-12-39/h1-6,11-22,37,41-42,51H,7-10,23-36H2/b22-17+
InChIKeyVWBXXMQJGHXSCF-OQKWZONESA-N
MW714.99 g/mol
LogP9.52
Rot. Bonds19

About (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

(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 (PubChem CID 155536307) has the molecular formula C47H58N2O4 and a molecular weight of 714.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155536307
Molecular FormulaC47H58N2O4
Molecular Weight714.99 g/mol
Exact Mass714.44
IUPAC Name(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
SMILESO=C(/C=C/c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIInChI=1S/C47H58N2O4/c50-46(45-21-20-44(37-47(45)51)53-34-10-8-28-49-31-25-42(26-32-49)36-40-13-5-2-6-14-40)22-17-38-15-18-43(19-16-38)52-33-9-7-27-48-29-23-41(24-30-48)35-39-11-3-1-4-12-39/h1-6,11-22,37,41-42,51H,7-10,23-36H2/b22-17+
InChIKeyVWBXXMQJGHXSCF-OQKWZONESA-N
XLogP9.52
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 155564123
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)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
CID 24874230
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
5-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69246489
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
(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
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O.
What is the InChIKey of (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?
The InChIKey is VWBXXMQJGHXSCF-OQKWZONESA-N. The full InChI is InChI=1S/C47H58N2O4/c50-46(45-21-20-44(37-47(45)51)53-34-10-8-28-49-31-25-42(26-32-49)36-40-13-5-2-6-14-40)22-17-38-15-18-43(19-16-38)52-33-9-7-27-48-29-23-41(24-30-48)35-39-11-3-1-4-12-39/h1-6,11-22,37,41-42,51H,7-10,23-36H2/b22-17+.
What are the key properties of (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?
(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 has a molecular weight of 714.99 g/mol, XLogP of 9.52, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155536307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).