tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol

C63H76N4O8 — CID 159530969

IUPACtert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1
InChIInChI=1S/C34H42N2O5.C29H34N2O3/c1-34(2,3)41-33(39)36-21-19-35(20-22-36)23-25-40-30-17-13-28(14-18-30)32(27-11-15-29(38)16-12-27)31(10-7-24-37)26-8-5-4-6-9-26;32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31/h4-6,8-9,11-18,37-38H,7,10,19-25H2,1-3H3;1-3,5-6,8-15,30,32-33H,4,7,16-22H2/b32-31-;29-28-
InChIKeyMCZJYKVOPOBDDT-VNCVMLLHSA-N
MW1017.32 g/mol
LogP10.46
Rot. Bonds20

About tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol

tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol (PubChem CID 159530969) has the molecular formula C63H76N4O8 and a molecular weight of 1017.32 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol
PubChem CID159530969
Molecular FormulaC63H76N4O8
Molecular Weight1017.32 g/mol
Exact Mass1016.57
IUPAC Nametert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1
InChIInChI=1S/C34H42N2O5.C29H34N2O3/c1-34(2,3)41-33(39)36-21-19-35(20-22-36)23-25-40-30-17-13-28(14-18-30)32(27-11-15-29(38)16-12-27)31(10-7-24-37)26-8-5-4-6-9-26;32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31/h4-6,8-9,11-18,37-38H,7,10,19-25H2,1-3H3;1-3,5-6,8-15,30,32-33H,4,7,16-22H2/b32-31-;29-28-
InChIKeyMCZJYKVOPOBDDT-VNCVMLLHSA-N
XLogP10.46
TPSA147.43 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.32
LogP ≤ 510.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride
CID 162670081
Chemistry 105
CID 53300374
Tert-butyl 4-[2-[4-[2,2-difluoro-1-[4-(2-piperazin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 132246191
4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol
CID 138493023
[4-[(Z)-2-benzyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]but-1-enyl]phenyl] N-ethylcarbamate
CID 155805536
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate
CID 155806305
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate
CID 155810201
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-propylcarbamate
CID 155810610
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate
CID 155813650
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate
CID 155814977
[4-[(Z)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-ethylcarbamate
CID 155816704
Dianin Morpholine Clathrate
CID 139179386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol?
The IUPAC name of tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol (CID 159530969) is tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol.
What is the SMILES notation for tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol?
The canonical SMILES for tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol?
The InChIKey is MCZJYKVOPOBDDT-VNCVMLLHSA-N. The full InChI is InChI=1S/C34H42N2O5.C29H34N2O3/c1-34(2,3)41-33(39)36-21-19-35(20-22-36)23-25-40-30-17-13-28(14-18-30)32(27-11-15-29(38)16-12-27)31(10-7-24-37)26-8-5-4-6-9-26;32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31/h4-6,8-9,11-18,37-38H,7,10,19-25H2,1-3H3;1-3,5-6,8-15,30,32-33H,4,7,16-22H2/b32-31-;29-28-.
What are the key properties of tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol?
tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol has a molecular weight of 1017.32 g/mol, XLogP of 10.46, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol is sourced from PubChem (CID 159530969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).