prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate

C27H28N2O3 — CID 169272411

IUPACprop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate
SMILESC=CCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3cccc(O)c3)CC2)cc1
InChIInChI=1S/C27H28N2O3/c1-2-18-32-27(31)21-10-12-24(13-11-21)29-16-14-28(15-17-29)20-23-6-3-4-9-26(23)22-7-5-8-25(30)19-22/h2-13,19,30H,1,14-18,20H2
InChIKeyJFINXCYQQDQPJJ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.72
Rot. Bonds7

About prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate

prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate (PubChem CID 169272411) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate
PubChem CID169272411
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nameprop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate
SMILESC=CCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3cccc(O)c3)CC2)cc1
InChIInChI=1S/C27H28N2O3/c1-2-18-32-27(31)21-10-12-24(13-11-21)29-16-14-28(15-17-29)20-23-6-3-4-9-26(23)22-7-5-8-25(30)19-22/h2-13,19,30H,1,14-18,20H2
InChIKeyJFINXCYQQDQPJJ-UHFFFAOYSA-N
XLogP4.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272852
1-[4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethanone
CID 171442940
4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 70305615
2-hydroxy-1-phenyl-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 68584959
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571115
4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 169273270
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169272121

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate (CID 169272411) is prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate is C=CCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3cccc(O)c3)CC2)cc1.
What is the InChIKey of prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate?
The InChIKey is JFINXCYQQDQPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-2-18-32-27(31)21-10-12-24(13-11-21)29-16-14-28(15-17-29)20-23-6-3-4-9-26(23)22-7-5-8-25(30)19-22/h2-13,19,30H,1,14-18,20H2.
What are the key properties of prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate?
prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate has a molecular weight of 428.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 169272411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).