tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

C26H32N2O6 — CID 155541094

IUPACtert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(OC)c1
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-14-12-27(13-15-28)19-9-6-18(7-10-19)8-11-21(29)24-22(30)16-20(32-4)17-23(24)33-5/h6-11,16-17,30H,12-15H2,1-5H3/b11-8+
InChIKeyFOQWJOQJVCTWRN-DHZHZOJOSA-N
MW468.55 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (PubChem CID 155541094) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
PubChem CID155541094
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(OC)c1
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-14-12-27(13-15-28)19-9-6-18(7-10-19)8-11-21(29)24-22(30)16-20(32-4)17-23(24)33-5/h6-11,16-17,30H,12-15H2,1-5H3/b11-8+
InChIKeyFOQWJOQJVCTWRN-DHZHZOJOSA-N
XLogP4.36
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 6440299
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (CID 155541094) is tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is COc1cc(O)c(C(=O)/C=C/c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(OC)c1.
What is the InChIKey of tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The InChIKey is FOQWJOQJVCTWRN-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-26(2,3)34-25(31)28-14-12-27(13-15-28)19-9-6-18(7-10-19)8-11-21(29)24-22(30)16-20(32-4)17-23(24)33-5/h6-11,16-17,30H,12-15H2,1-5H3/b11-8+.
What are the key properties of tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155541094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).