4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid

C34H40N2O5 — CID 146566746

IUPAC4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid
SMILESCC/C(=C(/c1ccc(OCCN2CCN(C(=O)O)CC2)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C34H40N2O5/c1-5-30(25-9-7-6-8-10-25)31(27-13-17-29(18-14-27)41-32(37)34(2,3)4)26-11-15-28(16-12-26)40-24-23-35-19-21-36(22-20-35)33(38)39/h6-18H,5,19-24H2,1-4H3,(H,38,39)/b31-30+
InChIKeyVTUBTGFLEXCNTG-NVQSTNCTSA-N
MW556.70 g/mol
LogP6.68
Rot. Bonds9

About 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid

4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid (PubChem CID 146566746) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid
PubChem CID146566746
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid
SMILESCC/C(=C(/c1ccc(OCCN2CCN(C(=O)O)CC2)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C34H40N2O5/c1-5-30(25-9-7-6-8-10-25)31(27-13-17-29(18-14-27)41-32(37)34(2,3)4)26-11-15-28(16-12-26)40-24-23-35-19-21-36(22-20-35)33(38)39/h6-18H,5,19-24H2,1-4H3,(H,38,39)/b31-30+
InChIKeyVTUBTGFLEXCNTG-NVQSTNCTSA-N
XLogP6.68
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
4-[(Z)-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol;hydrochloride
CID 146566701
[4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 10187234
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
CID 67236853
[4-[(E)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 157454824
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid (CID 146566746) is 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid is CC/C(=C(/c1ccc(OCCN2CCN(C(=O)O)CC2)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid?
The InChIKey is VTUBTGFLEXCNTG-NVQSTNCTSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-5-30(25-9-7-6-8-10-25)31(27-13-17-29(18-14-27)41-32(37)34(2,3)4)26-11-15-28(16-12-26)40-24-23-35-19-21-36(22-20-35)33(38)39/h6-18H,5,19-24H2,1-4H3,(H,38,39)/b31-30+.
What are the key properties of 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid?
4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid has a molecular weight of 556.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146566746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).